(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid

C17H22N2O4 — CID 140994860

IUPAC(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)[C@H]1[C@@H](N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-2-6-13(16(20)21)15-14(18)9-10-19(15)17(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11,18H2,(H,20,21)/t13-,14+,15+/m1/s1
InChIKeyRSBIWGQPEBGQPJ-ILXRZTDVSA-N
MW318.37 g/mol
LogP2.00
Rot. Bonds6

About (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid

(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid (PubChem CID 140994860) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid
PubChem CID140994860
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)[C@H]1[C@@H](N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O4/c1-2-6-13(16(20)21)15-14(18)9-10-19(15)17(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11,18H2,(H,20,21)/t13-,14+,15+/m1/s1
InChIKeyRSBIWGQPEBGQPJ-ILXRZTDVSA-N
XLogP2.00
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 57105116
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
CID 122226141
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid?
The IUPAC name of (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid (CID 140994860) is (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid.
What is the SMILES notation for (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid?
The canonical SMILES for (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid is C=CC[C@@H](C(=O)O)[C@H]1[C@@H](N)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid?
The InChIKey is RSBIWGQPEBGQPJ-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-6-13(16(20)21)15-14(18)9-10-19(15)17(22)23-11-12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11,18H2,(H,20,21)/t13-,14+,15+/m1/s1.
What are the key properties of (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid?
(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid is sourced from PubChem (CID 140994860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).