(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

C13H21NO6 — CID 146636334

IUPAC(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-7(15)19-10-6-8(11(16)17)5-9(10)14-12(18)20-13(2,3)4/h8-10H,5-6H2,1-4H3,(H,14,18)(H,16,17)/t8-,9+,10+/m1/s1
InChIKeyXJXJMUNEUUGADV-UTLUCORTSA-N
MW287.31 g/mol
LogP1.31
Rot. Bonds3

About (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 146636334) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
PubChem CID146636334
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-7(15)19-10-6-8(11(16)17)5-9(10)14-12(18)20-13(2,3)4/h8-10H,5-6H2,1-4H3,(H,14,18)(H,16,17)/t8-,9+,10+/m1/s1
InChIKeyXJXJMUNEUUGADV-UTLUCORTSA-N
XLogP1.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
[(1S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 126664177
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617
(1S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59284760
2-[(1R,2R,4R,5R)-4-acetyloxy-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 123294842
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 11065075
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (CID 146636334) is (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is CC(=O)O[C@H]1C[C@H](C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is XJXJMUNEUUGADV-UTLUCORTSA-N. The full InChI is InChI=1S/C13H21NO6/c1-7(15)19-10-6-8(11(16)17)5-9(10)14-12(18)20-13(2,3)4/h8-10H,5-6H2,1-4H3,(H,14,18)(H,16,17)/t8-,9+,10+/m1/s1.
What are the key properties of (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146636334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).