(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid

C16H27NO4 — CID 91758035

IUPAC(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C)[C@@H](C(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H27NO4/c1-14(2,3)21-13(20)17-16(6)10(12(18)19)7-9-8-11(16)15(9,4)5/h9-11H,7-8H2,1-6H3,(H,17,20)(H,18,19)/t9-,10+,11+,16-/m0/s1
InChIKeyHPPGXULZNFVFMM-GFOPWETNSA-N
MW297.39 g/mol
LogP3.04
Rot. Bonds2

About (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid

(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 91758035) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID91758035
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C)[C@@H](C(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H27NO4/c1-14(2,3)21-13(20)17-16(6)10(12(18)19)7-9-8-11(16)15(9,4)5/h9-11H,7-8H2,1-6H3,(H,17,20)(H,18,19)/t9-,10+,11+,16-/m0/s1
InChIKeyHPPGXULZNFVFMM-GFOPWETNSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-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

trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 131042947
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
tert-butyl N-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]carbamate
CID 129371801
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 155858395
tert-butyl N-[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]carbamate
CID 15421754
tert-butyl N-(2,2-difluoro-3-methyl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 167720360

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid (CID 91758035) is (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C)[C@@H](C(=O)O)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is HPPGXULZNFVFMM-GFOPWETNSA-N. The full InChI is InChI=1S/C16H27NO4/c1-14(2,3)21-13(20)17-16(6)10(12(18)19)7-9-8-11(16)15(9,4)5/h9-11H,7-8H2,1-6H3,(H,17,20)(H,18,19)/t9-,10+,11+,16-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid?
(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 91758035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).