(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid

C21H29NO4 — CID 134852220

IUPAC(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
SMILESC=CC[C@H](C(=O)O)C1CC[C@@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C21H29NO4/c1-5-9-16(19(23)24)17-12-13-18(20(25)26-21(2,3)4)22(17)14-15-10-7-6-8-11-15/h5-8,10-11,16-18H,1,9,12-14H2,2-4H3,(H,23,24)/t16-,17?,18-/m0/s1
InChIKeyQZWFRRZZFPFQSC-RGBJRUIASA-N
MW359.47 g/mol
LogP3.64
Rot. Bonds7

About (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid

(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid (PubChem CID 134852220) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
PubChem CID134852220
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
SMILESC=CC[C@H](C(=O)O)C1CC[C@@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C21H29NO4/c1-5-9-16(19(23)24)17-12-13-18(20(25)26-21(2,3)4)22(17)14-15-10-7-6-8-11-15/h5-8,10-11,16-18H,1,9,12-14H2,2-4H3,(H,23,24)/t16-,17?,18-/m0/s1
InChIKeyQZWFRRZZFPFQSC-RGBJRUIASA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid (CID 134852220) is (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid is C=CC[C@H](C(=O)O)C1CC[C@@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid?
The InChIKey is QZWFRRZZFPFQSC-RGBJRUIASA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-9-16(19(23)24)17-12-13-18(20(25)26-21(2,3)4)22(17)14-15-10-7-6-8-11-15/h5-8,10-11,16-18H,1,9,12-14H2,2-4H3,(H,23,24)/t16-,17?,18-/m0/s1.
What are the key properties of (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid?
(2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid is sourced from PubChem (CID 134852220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).