(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide

C28H29N5O3 — CID 91172577

IUPAC(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCCCc1ccc(-c2ccccc2C(=O)N2CC[C@H](N=[N+]=[N-])[C@H]2C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C28H29N5O3/c1-2-8-20-13-15-22(16-14-20)23-11-6-7-12-24(23)28(35)33-18-17-25(30-32-29)26(33)27(34)31-36-19-21-9-4-3-5-10-21/h3-7,9-16,25-26H,2,8,17-19H2,1H3,(H,31,34)/t25-,26-/m0/s1
InChIKeyLJXRXRGPEZKXSZ-UIOOFZCWSA-N
MW483.57 g/mol
LogP5.45
Rot. Bonds9

About (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide

(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 91172577) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID91172577
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCCCc1ccc(-c2ccccc2C(=O)N2CC[C@H](N=[N+]=[N-])[C@H]2C(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C28H29N5O3/c1-2-8-20-13-15-22(16-14-20)23-11-6-7-12-24(23)28(35)33-18-17-25(30-32-29)26(33)27(34)31-36-19-21-9-4-3-5-10-21/h3-7,9-16,25-26H,2,8,17-19H2,1H3,(H,31,34)/t25-,26-/m0/s1
InChIKeyLJXRXRGPEZKXSZ-UIOOFZCWSA-N
XLogP5.45
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate
CID 66619662
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 59162881
methyl (2R)-3-[2-(4-propylphenyl)benzoyl]-1,3-thiazolidine-2-carboxylate
CID 66619979
(2S)-N-phenylmethoxy-3-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1,3-thiazolidine-2-carboxamide
CID 87077827
(2S)-4-azido-3-hydroxy-N-phenylmethoxypyrrolidine-2-carboxamide
CID 59162850
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl N-(3-azido-4-hydroxycyclohexyl)carbamate
CID 171775824
1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
CID 23324392
4-methyl-N-phenylmethoxycyclohexane-1-carboxamide
CID 79005762

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 91172577) is (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide is CCCc1ccc(-c2ccccc2C(=O)N2CC[C@H](N=[N+]=[N-])[C@H]2C(=O)NOCc2ccccc2)cc1.
What is the InChIKey of (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is LJXRXRGPEZKXSZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-2-8-20-13-15-22(16-14-20)23-11-6-7-12-24(23)28(35)33-18-17-25(30-32-29)26(33)27(34)31-36-19-21-9-4-3-5-10-21/h3-7,9-16,25-26H,2,8,17-19H2,1H3,(H,31,34)/t25-,26-/m0/s1.
What are the key properties of (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide?
(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91172577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).