(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride

C17H31ClN2O6 — CID 158831950

IUPAC(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CC[C@@H](C(=O)O)C1.Cl.N[C@@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H19NO4.C6H11NO2.ClH/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14;7-5-2-1-4(3-5)6(8)9;/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);4-5H,1-3,7H2,(H,8,9);1H/t7-,8?;4-,5-;/m11./s1
InChIKeyQENFMIQZSQOMLW-XVTMUCOASA-N
MW394.90 g/mol
LogP2.38
Rot. Bonds3

About (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride

(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride (PubChem CID 158831950) has the molecular formula C17H31ClN2O6 and a molecular weight of 394.90 g/mol. Its IUPAC name is (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
PubChem CID158831950
Molecular FormulaC17H31ClN2O6
Molecular Weight394.90 g/mol
Exact Mass394.19
IUPAC Name(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CC[C@@H](C(=O)O)C1.Cl.N[C@@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H19NO4.C6H11NO2.ClH/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14;7-5-2-1-4(3-5)6(8)9;/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);4-5H,1-3,7H2,(H,8,9);1H/t7-,8?;4-,5-;/m11./s1
InChIKeyQENFMIQZSQOMLW-XVTMUCOASA-N
XLogP2.38
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
CID 86650624
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
tert-butyl N-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexyl]carbamate
CID 170737498
tert-butyl N-[3-[(4-carbamoylcyclohexyl)amino]cyclopentyl]carbamate
CID 103719789

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride?
The IUPAC name of (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride (CID 158831950) is (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)NC1CC[C@@H](C(=O)O)C1.Cl.N[C@@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride?
The InChIKey is QENFMIQZSQOMLW-XVTMUCOASA-N. The full InChI is InChI=1S/C11H19NO4.C6H11NO2.ClH/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14;7-5-2-1-4(3-5)6(8)9;/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);4-5H,1-3,7H2,(H,8,9);1H/t7-,8?;4-,5-;/m11./s1.
What are the key properties of (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride?
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 2.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158831950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).