(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

C23H40N2O10 — CID 157480163

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5.C11H19NO5/c1-12(2,3)18-11(16)13-9-6-7(14)5-8(9)10(15)17-4;1-11(2,3)17-10(16)12-8-5-6(13)4-7(8)9(14)15/h7-9,14H,5-6H2,1-4H3,(H,13,16);6-8,13H,4-5H2,1-3H3,(H,12,16)(H,14,15)/t7-,8+,9-;6-,7+,8-/m00/s1
InChIKeyBWBLTBNVDSNKCS-URQHGXEUSA-N
MW504.58 g/mol
LogP1.56
Rot. Bonds4

About (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

(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 (PubChem CID 157480163) has the molecular formula C23H40N2O10 and a molecular weight of 504.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157480163
Molecular FormulaC23H40N2O10
Molecular Weight504.58 g/mol
Exact Mass504.27
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5.C11H19NO5/c1-12(2,3)18-11(16)13-9-6-7(14)5-8(9)10(15)17-4;1-11(2,3)17-10(16)12-8-5-6(13)4-7(8)9(14)15/h7-9,14H,5-6H2,1-4H3,(H,13,16);6-8,13H,4-5H2,1-3H3,(H,12,16)(H,14,15)/t7-,8+,9-;6-,7+,8-/m00/s1
InChIKeyBWBLTBNVDSNKCS-URQHGXEUSA-N
XLogP1.56
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
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
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@H](O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is BWBLTBNVDSNKCS-URQHGXEUSA-N. The full InChI is InChI=1S/C12H21NO5.C11H19NO5/c1-12(2,3)18-11(16)13-9-6-7(14)5-8(9)10(15)17-4;1-11(2,3)17-10(16)12-8-5-6(13)4-7(8)9(14)15/h7-9,14H,5-6H2,1-4H3,(H,13,16);6-8,13H,4-5H2,1-3H3,(H,12,16)(H,14,15)/t7-,8+,9-;6-,7+,8-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.58 g/mol, XLogP of 1.56, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157480163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).