tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C29H36ClNO4 — CID 118916780

IUPACtert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CO)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C29H36ClNO4/c1-28(2,3)35-27(33)20-8-11-26-25(14-20)31(15-21-6-7-22(21)16-32)17-29(18-34-26)12-4-5-19-13-23(30)9-10-24(19)29/h8-11,13-14,21-22,32H,4-7,12,15-18H2,1-3H3/t21-,22-,29-/m0/s1
InChIKeyLKYNHESWHYTGHT-SYZUXVNWSA-N
MW498.06 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 118916780) has the molecular formula C29H36ClNO4 and a molecular weight of 498.06 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID118916780
Molecular FormulaC29H36ClNO4
Molecular Weight498.06 g/mol
Exact Mass497.23
IUPAC Nametert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CO)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C29H36ClNO4/c1-28(2,3)35-27(33)20-8-11-26-25(14-20)31(15-21-6-7-22(21)16-32)17-29(18-34-26)12-4-5-19-13-23(30)9-10-24(19)29/h8-11,13-14,21-22,32H,4-7,12,15-18H2,1-3H3/t21-,22-,29-/m0/s1
InChIKeyLKYNHESWHYTGHT-SYZUXVNWSA-N
XLogP5.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.06
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

tert-butyl 7-chloro-5'-[[(1S,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665830
tert-butyl 7-chloro-5'-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166666115
tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162159072
tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665404
tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665190
methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 137398486
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 157274602
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975
methyl (4S)-5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910211
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162245202
tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 168858405
tert-butyl (4S)-5'-[[(1R,2R)-2-[(S)-[(3R)-3-(2-benzoyloxyethyl)cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 168858419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 118916780) is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CO)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is LKYNHESWHYTGHT-SYZUXVNWSA-N. The full InChI is InChI=1S/C29H36ClNO4/c1-28(2,3)35-27(33)20-8-11-26-25(14-20)31(15-21-6-7-22(21)16-32)17-29(18-34-26)12-4-5-19-13-23(30)9-10-24(19)29/h8-11,13-14,21-22,32H,4-7,12,15-18H2,1-3H3/t21-,22-,29-/m0/s1.
What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 498.06 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 118916780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).