trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C12H21NO5 — CID 70039647

IUPACtrans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC(C(=O)O)CC[C@@H]1O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-8-6-7(10(15)16)4-5-9(8)14/h7-9,14H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t7?,8-,9-/m0/s1
InChIKeyMRZZLLFCMLPJGF-NPPUSCPJSA-N
MW259.30 g/mol
LogP1.13
Rot. Bonds2

About trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 70039647) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID70039647
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametrans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC(C(=O)O)CC[C@@H]1O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-8-6-7(10(15)16)4-5-9(8)14/h7-9,14H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t7?,8-,9-/m0/s1
InChIKeyMRZZLLFCMLPJGF-NPPUSCPJSA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941
tert-butyl N-[(1S,2R,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124705769
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
CID 175294543
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 70039647) is trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC(C(=O)O)CC[C@@H]1O.
What is the InChIKey of trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MRZZLLFCMLPJGF-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-8-6-7(10(15)16)4-5-9(8)14/h7-9,14H,4-6H2,1-3H3,(H,13,17)(H,15,16)/t7?,8-,9-/m0/s1.
What are the key properties of trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70039647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).