(2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid

C18H23NO5 — CID 10936528

IUPAC(2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
SMILESC=C(C)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CCO
InChIInChI=1S/C18H23NO5/c1-12(2)15-10-19(16(17(21)22)14(15)8-9-20)18(23)24-11-13-6-4-3-5-7-13/h3-7,14-16,20H,1,8-11H2,2H3,(H,21,22)/t14-,15+,16-/m0/s1
InChIKeyJNHUHCYHYQSRGA-XHSDSOJGSA-N
MW333.38 g/mol
LogP2.28
Rot. Bonds6

About (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10936528) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
PubChem CID10936528
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
SMILESC=C(C)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CCO
InChIInChI=1S/C18H23NO5/c1-12(2)15-10-19(16(17(21)22)14(15)8-9-20)18(23)24-11-13-6-4-3-5-7-13/h3-7,14-16,20H,1,8-11H2,2H3,(H,21,22)/t14-,15+,16-/m0/s1
InChIKeyJNHUHCYHYQSRGA-XHSDSOJGSA-N
XLogP2.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.28
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

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
(S)-benzyl 2-((S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 14046926
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
Z-D-Prolinol
CID 5314177
N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
CID 78225172
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid (CID 10936528) is (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid is C=C(C)[C@H]1CN(C(=O)OCc2ccccc2)[C@H](C(=O)O)[C@H]1CCO.
What is the InChIKey of (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is JNHUHCYHYQSRGA-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(2)15-10-19(16(17(21)22)14(15)8-9-20)18(23)24-11-13-6-4-3-5-7-13/h3-7,14-16,20H,1,8-11H2,2H3,(H,21,22)/t14-,15+,16-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(2-hydroxyethyl)-1-phenylmethoxycarbonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10936528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).