benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate

C23H35N3O6 — CID 96539823

IUPACbenzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCCOCCNC(=O)C[C@@]1(C(=O)NCCOCC)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H35N3O6/c1-3-30-14-11-24-20(27)16-23(21(28)25-12-15-31-4-2)10-13-26(18-23)22(29)32-17-19-8-6-5-7-9-19/h5-9H,3-4,10-18H2,1-2H3,(H,24,27)(H,25,28)/t23-/m0/s1
InChIKeyUCDIMGYCNKDSQK-QHCPKHFHSA-N
MW449.55 g/mol
LogP1.71
Rot. Bonds13

About benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate

benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 96539823) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID96539823
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Namebenzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCCOCCNC(=O)C[C@@]1(C(=O)NCCOCC)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H35N3O6/c1-3-30-14-11-24-20(27)16-23(21(28)25-12-15-31-4-2)10-13-26(18-23)22(29)32-17-19-8-6-5-7-9-19/h5-9H,3-4,10-18H2,1-2H3,(H,24,27)(H,25,28)/t23-/m0/s1
InChIKeyUCDIMGYCNKDSQK-QHCPKHFHSA-N
XLogP1.71
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 71854460
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate (CID 96539823) is benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate is CCOCCNC(=O)C[C@@]1(C(=O)NCCOCC)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is UCDIMGYCNKDSQK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-3-30-14-11-24-20(27)16-23(21(28)25-12-15-31-4-2)10-13-26(18-23)22(29)32-17-19-8-6-5-7-9-19/h5-9H,3-4,10-18H2,1-2H3,(H,24,27)(H,25,28)/t23-/m0/s1.
What are the key properties of benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 1.71, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[2-(2-ethoxyethylamino)-2-oxoethyl]-3-(2-ethoxyethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 96539823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).