(1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid

C16H27NO4 — CID 129371805

IUPAC(1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@]2(C(=O)O)CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H27NO4/c1-13(2,3)21-12(20)17-10-9-16(11(18)19)8-7-15(10,6)14(16,4)5/h10H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t10-,15-,16+/m0/s1
InChIKeyOHYNXVFOMLEBLI-CIISACIHSA-N
MW297.39 g/mol
LogP3.18
Rot. Bonds2

About (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid

(1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 129371805) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID129371805
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@]2(C(=O)O)CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H27NO4/c1-13(2,3)21-12(20)17-10-9-16(11(18)19)8-7-15(10,6)14(16,4)5/h10H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t10-,15-,16+/m0/s1
InChIKeyOHYNXVFOMLEBLI-CIISACIHSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
cis-(1S,2S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124575960
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
4-cyclopropyl-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 165462591
trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 66679596
tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
CID 165465207
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 129371805) is (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@]2(C(=O)O)CC[C@]1(C)C2(C)C.
What is the InChIKey of (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is OHYNXVFOMLEBLI-CIISACIHSA-N. The full InChI is InChI=1S/C16H27NO4/c1-13(2,3)21-12(20)17-10-9-16(11(18)19)8-7-15(10,6)14(16,4)5/h10H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t10-,15-,16+/m0/s1.
What are the key properties of (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4,7,7-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 129371805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).