(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid

C12H19NO4 — CID 131042947

IUPAC(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]12C[C@@H](C(=O)O)C[C@@H]1C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-12-5-7(9(14)15)4-8(12)6-12/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8+,12+/m0/s1
InChIKeyGMSCVPKZDFZKHW-JOAULVNJSA-N
MW241.29 g/mol
LogP1.76
Rot. Bonds2

About (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 131042947) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID131042947
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]12C[C@@H](C(=O)O)C[C@@H]1C2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-12-5-7(9(14)15)4-8(12)6-12/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8+,12+/m0/s1
InChIKeyGMSCVPKZDFZKHW-JOAULVNJSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 10106408
tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
CID 10036692
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid
CID 91758035
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylcyclopentane-1-carboxylic acid
CID 67113604
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
CID 69173106
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid (CID 131042947) is (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@]12C[C@@H](C(=O)O)C[C@@H]1C2.
What is the InChIKey of (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is GMSCVPKZDFZKHW-JOAULVNJSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-12-5-7(9(14)15)4-8(12)6-12/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15)/t7-,8+,12+/m0/s1.
What are the key properties of (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 131042947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).