methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride

C15H27ClN2O3 — CID 174947725

IUPACmethyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(N)CC1CCCCC1.Cl
InChIInChI=1S/C15H26N2O3.ClH/c1-20-15(19)13-8-5-9-17(13)14(18)12(16)10-11-6-3-2-4-7-11;/h11-13H,2-10,16H2,1H3;1H/t12?,13-;/m0./s1
InChIKeyQXEZJTIVXLZPLN-ZEDZUCNESA-N
MW318.85 g/mol
LogP1.87
Rot. Bonds4

About methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 174947725) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID174947725
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Namemethyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(N)CC1CCCCC1.Cl
InChIInChI=1S/C15H26N2O3.ClH/c1-20-15(19)13-8-5-9-17(13)14(18)12(16)10-11-6-3-2-4-7-11;/h11-13H,2-10,16H2,1H3;1H/t12?,13-;/m0./s1
InChIKeyQXEZJTIVXLZPLN-ZEDZUCNESA-N
XLogP1.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 70062409
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 173252396
methyl (2S,4R)-1-(2-amino-3-cyclohexylpropanoyl)-4-azidopyrrolidine-2-carboxylate;hydrochloride
CID 175399297
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11186833
methyl 1-(2,2-dicyclopropylacetyl)piperidine-2-carboxylate
CID 112745083
methyl 1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxylate
CID 79507346
methyl (2S)-1-[(2R,3S)-2,3-dihydroxy-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 102320964
methyl 1-(2,2-difluoroacetyl)piperidine-2-carboxylate
CID 103514360

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride (CID 174947725) is methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1CCCN1C(=O)C(N)CC1CCCCC1.Cl.
What is the InChIKey of methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is QXEZJTIVXLZPLN-ZEDZUCNESA-N. The full InChI is InChI=1S/C15H26N2O3.ClH/c1-20-15(19)13-8-5-9-17(13)14(18)12(16)10-11-6-3-2-4-7-11;/h11-13H,2-10,16H2,1H3;1H/t12?,13-;/m0./s1.
What are the key properties of methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 174947725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).