(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine

C57H70N4O12 — CID 159358372

IUPAC(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O.C[C@@H](N)c1cccc2ccccc12
InChIInChI=1S/3C15H19NO4.C12H13N/c3*1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h3*3-7,12-13H,2,8-10H2,1H3,(H,17,18);2-9H,13H2,1H3/t3*12-,13+;9-/m1101/s1
InChIKeyLIFGFDMEXGCHRY-WGFFKEOTSA-N
MW1003.20 g/mol
LogP9.96
Rot. Bonds13

About (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine

(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine (PubChem CID 159358372) has the molecular formula C57H70N4O12 and a molecular weight of 1003.20 g/mol. Its IUPAC name is (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine
PubChem CID159358372
Molecular FormulaC57H70N4O12
Molecular Weight1003.20 g/mol
Exact Mass1002.50
IUPAC Name(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O.C[C@@H](N)c1cccc2ccccc12
InChIInChI=1S/3C15H19NO4.C12H13N/c3*1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h3*3-7,12-13H,2,8-10H2,1H3,(H,17,18);2-9H,13H2,1H3/t3*12-,13+;9-/m1101/s1
InChIKeyLIFGFDMEXGCHRY-WGFFKEOTSA-N
XLogP9.96
TPSA226.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.20
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine?
The IUPAC name of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine (CID 159358372) is (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine?
The canonical SMILES for (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine is CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O.C[C@@H](N)c1cccc2ccccc12.
What is the InChIKey of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine?
The InChIKey is LIFGFDMEXGCHRY-WGFFKEOTSA-N. The full InChI is InChI=1S/3C15H19NO4.C12H13N/c3*1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h3*3-7,12-13H,2,8-10H2,1H3,(H,17,18);2-9H,13H2,1H3/t3*12-,13+;9-/m1101/s1.
What are the key properties of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine?
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine has a molecular weight of 1003.20 g/mol, XLogP of 9.96, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);(1R)-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 159358372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).