tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate

C31H46N2O7 — CID 130185082

IUPACtert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCCC1CC1)[C@@]1(Cc2cc(OC3CCC4(CC3)CC4)ccn2)OC(C)(C)OC1=O
InChIInChI=1S/C31H46N2O7/c1-28(2,3)39-27(35)33-25(20-36-17-11-21-6-7-21)31(26(34)38-29(4,5)40-31)19-22-18-24(10-16-32-22)37-23-8-12-30(13-9-23)14-15-30/h10,16,18,21,23,25H,6-9,11-15,17,19-20H2,1-5H3,(H,33,35)/t25-,31+/m0/s1
InChIKeySBHBKHZKHGANOW-VVFBEHOQSA-N
MW558.72 g/mol
LogP5.48
Rot. Bonds11

About tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 130185082) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID130185082
Molecular FormulaC31H46N2O7
Molecular Weight558.72 g/mol
Exact Mass558.33
IUPAC Nametert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCCC1CC1)[C@@]1(Cc2cc(OC3CCC4(CC3)CC4)ccn2)OC(C)(C)OC1=O
InChIInChI=1S/C31H46N2O7/c1-28(2,3)39-27(35)33-25(20-36-17-11-21-6-7-21)31(26(34)38-29(4,5)40-31)19-22-18-24(10-16-32-22)37-23-8-12-30(13-9-23)14-15-30/h10,16,18,21,23,25H,6-9,11-15,17,19-20H2,1-5H3,(H,33,35)/t25-,31+/m0/s1
InChIKeySBHBKHZKHGANOW-VVFBEHOQSA-N
XLogP5.48
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate (CID 130185082) is tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCCC1CC1)[C@@]1(Cc2cc(OC3CCC4(CC3)CC4)ccn2)OC(C)(C)OC1=O.
What is the InChIKey of tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is SBHBKHZKHGANOW-VVFBEHOQSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-28(2,3)39-27(35)33-25(20-36-17-11-21-6-7-21)31(26(34)38-29(4,5)40-31)19-22-18-24(10-16-32-22)37-23-8-12-30(13-9-23)14-15-30/h10,16,18,21,23,25H,6-9,11-15,17,19-20H2,1-5H3,(H,33,35)/t25-,31+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(2-cyclopropylethoxy)-1-[(4R)-2,2-dimethyl-5-oxo-4-[(4-spiro[2.5]octan-6-yloxy-2-pyridinyl)methyl]-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 130185082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).