(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H30N2O2S — CID 92592218

IUPAC(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1
InChIInChI=1S/C25H30N2O2S/c1-2-26-23(29)25(15-18-6-8-19(9-7-18)21-5-3-14-30-21)12-13-27(17-25)22(28)20-16-24(20)10-4-11-24/h3,5-9,14,20H,2,4,10-13,15-17H2,1H3,(H,26,29)/t20-,25-/m0/s1
InChIKeyVGJILEQHACZUOZ-CPJSRVTESA-N
MW422.59 g/mol
LogP4.50
Rot. Bonds6

About (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592218) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592218
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1
InChIInChI=1S/C25H30N2O2S/c1-2-26-23(29)25(15-18-6-8-19(9-7-18)21-5-3-14-30-21)12-13-27(17-25)22(28)20-16-24(20)10-4-11-24/h3,5-9,14,20H,2,4,10-13,15-17H2,1H3,(H,26,29)/t20-,25-/m0/s1
InChIKeyVGJILEQHACZUOZ-CPJSRVTESA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231239
N-ethyl-1-[(2S)-oxolane-2-carbonyl]-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 124946896
(3R)-N,N-dimethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605148
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857
(3R)-1-[(2R)-oxolane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579805
1-(oxolane-2-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231260
(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609645
(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579786
(3S)-1-[(2R)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579788
(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579734
N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229523
(3R)-1-[(2R)-oxolane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92571538

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592218) is (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1.
What is the InChIKey of (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is VGJILEQHACZUOZ-CPJSRVTESA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-2-26-23(29)25(15-18-6-8-19(9-7-18)21-5-3-14-30-21)12-13-27(17-25)22(28)20-16-24(20)10-4-11-24/h3,5-9,14,20H,2,4,10-13,15-17H2,1H3,(H,26,29)/t20-,25-/m0/s1.
What are the key properties of (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).