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

C16H25NO4 — CID 97036394

IUPAC(1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC=C1C(C)(C)[C@@]2(NC(=O)OC(C)(C)C)CC[C@]1(C(=O)O)C2
InChIInChI=1S/C16H25NO4/c1-10-14(5,6)16(17-12(20)21-13(2,3)4)8-7-15(10,9-16)11(18)19/h1,7-9H2,2-6H3,(H,17,20)(H,18,19)/t15-,16+/m0/s1
InChIKeyWEWULZAHWQERJX-JKSUJKDBSA-N
MW295.38 g/mol
LogP3.10
Rot. Bonds2

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

(1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 97036394) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID97036394
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC=C1C(C)(C)[C@@]2(NC(=O)OC(C)(C)C)CC[C@]1(C(=O)O)C2
InChIInChI=1S/C16H25NO4/c1-10-14(5,6)16(17-12(20)21-13(2,3)4)8-7-15(10,9-16)11(18)19/h1,7-9H2,2-6H3,(H,17,20)(H,18,19)/t15-,16+/m0/s1
InChIKeyWEWULZAHWQERJX-JKSUJKDBSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 102547700
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 155858395
tert-butyl N-(2,2-difluoro-3-methyl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 167720360
4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 161182407
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-[(1R,5S)-5-amino-1-bicyclo[3.2.1]octanyl]carbamate
CID 95396658
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
CID 40630548

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 97036394) is (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid is C=C1C(C)(C)[C@@]2(NC(=O)OC(C)(C)C)CC[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is WEWULZAHWQERJX-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10-14(5,6)16(17-12(20)21-13(2,3)4)8-7-15(10,9-16)11(18)19/h1,7-9H2,2-6H3,(H,17,20)(H,18,19)/t15-,16+/m0/s1.
What are the key properties of (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 97036394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).