(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid

C13H21NO4 — CID 134429716

IUPAC(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H21NO4/c1-8-5-6-10(9(7-8)11(15)16)14-12(17)18-13(2,3)4/h5,9-10H,6-7H2,1-4H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyASWAUHWALHMZGE-UWVGGRQHSA-N
MW255.31 g/mol
LogP2.32
Rot. Bonds2

About (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 134429716) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID134429716
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H21NO4/c1-8-5-6-10(9(7-8)11(15)16)14-12(17)18-13(2,3)4/h5,9-10H,6-7H2,1-4H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyASWAUHWALHMZGE-UWVGGRQHSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate
CID 134429719
(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 159641817
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
CID 17039484
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
(1S,2R,4S,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 59710782
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid (CID 134429716) is (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid is CC1=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ASWAUHWALHMZGE-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-5-6-10(9(7-8)11(15)16)14-12(17)18-13(2,3)4/h5,9-10H,6-7H2,1-4H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 134429716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).