tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate

C17H32N2O5 — CID 170031625

IUPACtert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCOC[C@@]1(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-15(2,3)23-13(20)18-12-9-8-10-22-11-17(12,7)19-14(21)24-16(4,5)6/h12H,8-11H2,1-7H3,(H,18,20)(H,19,21)/t12-,17-/m1/s1
InChIKeyWWKOCXDLZMBZJM-SJKOYZFVSA-N
MW344.45 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate

tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate (PubChem CID 170031625) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate
PubChem CID170031625
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nametert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCOC[C@@]1(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-15(2,3)23-13(20)18-12-9-8-10-22-11-17(12,7)19-14(21)24-16(4,5)6/h12H,8-11H2,1-7H3,(H,18,20)(H,19,21)/t12-,17-/m1/s1
InChIKeyWWKOCXDLZMBZJM-SJKOYZFVSA-N
XLogP2.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
tert-butyl N-[(3R,4S)-4-hydroxy-4-methyloxolan-3-yl]carbamate
CID 157038702
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
CID 165465207
cis-(1S,2S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124575960
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
tert-butyl N-(2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl)carbamate
CID 77301632
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
tert-butyl N-[3-(oxan-3-ylamino)cyclobutyl]carbamate
CID 80562358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate (CID 170031625) is tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCOC[C@@]1(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate?
The InChIKey is WWKOCXDLZMBZJM-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-15(2,3)23-13(20)18-12-9-8-10-22-11-17(12,7)19-14(21)24-16(4,5)6/h12H,8-11H2,1-7H3,(H,18,20)(H,19,21)/t12-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate?
tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate has a molecular weight of 344.45 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxepan-4-yl]carbamate is sourced from PubChem (CID 170031625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).