(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

C10H17NO5 — CID 135397107

IUPAC(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-7-5(8(13)14)4-6(7)12/h5-7,12H,4H2,1-3H3,(H,11,15)(H,13,14)/t5-,6+,7-/m0/s1
InChIKeyAWQKEQCUPUQHLY-XVMARJQXSA-N
MW231.25 g/mol
LogP0.35
Rot. Bonds2

About (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid

(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (PubChem CID 135397107) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
PubChem CID135397107
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-7-5(8(13)14)4-6(7)12/h5-7,12H,4H2,1-3H3,(H,11,15)(H,13,14)/t5-,6+,7-/m0/s1
InChIKeyAWQKEQCUPUQHLY-XVMARJQXSA-N
XLogP0.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

(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
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
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345397
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
(1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;methyl (1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 157480163
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(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,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (CID 135397107) is (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AWQKEQCUPUQHLY-XVMARJQXSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-7-5(8(13)14)4-6(7)12/h5-7,12H,4H2,1-3H3,(H,11,15)(H,13,14)/t5-,6+,7-/m0/s1.
What are the key properties of (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 135397107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).