cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

C13H23NO4 — CID 17039480

IUPACcis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
InChIKeyJSQOFHUYZLCVGB-ZJUUUORDSA-N
MW257.33 g/mol
LogP2.54
Rot. Bonds2

About cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (PubChem CID 17039480) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
PubChem CID17039480
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namecis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
InChIKeyJSQOFHUYZLCVGB-ZJUUUORDSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400
tert-butyl N-[2-(3-hydroxyazetidine-1-carbonyl)cyclooctyl]carbamate
CID 102559856
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
CID 17039484
trans-(1R,2R)-2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 59166337
2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 64817772
tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
CID 159578071
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (CID 17039480) is cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The InChIKey is JSQOFHUYZLCVGB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 17039480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).