(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

C52H64N6O8 — CID 158070604

IUPAC(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1N.CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1.CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1.O=C(O)C1CC1
InChIInChI=1S/C20H22N2O3.C16H20N2O2.C12H16N2O.C4H6O2/c1-20(2)17(16(21-18(20)23)15-11-7-4-8-12-15)22-19(24)25-13-14-9-5-3-6-10-14;1-16(2)13(18-14(19)11-8-9-11)12(17-15(16)20)10-6-4-3-5-7-10;1-12(2)10(13)9(14-11(12)15)8-6-4-3-5-7-8;5-4(6)3-1-2-3/h3-12,16-17H,13H2,1-2H3,(H,21,23)(H,22,24);3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,18,19);3-7,9-10H,13H2,1-2H3,(H,14,15);3H,1-2H2,(H,5,6)/t16-,17-;12-,13-;9-,10-;/m111./s1
InChIKeyFLTUWJNMWUOHLH-SJGSCITKSA-N
MW901.12 g/mol
LogP6.65
Rot. Bonds9

About (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 158070604) has the molecular formula C52H64N6O8 and a molecular weight of 901.12 g/mol. Its IUPAC name is (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID158070604
Molecular FormulaC52H64N6O8
Molecular Weight901.12 g/mol
Exact Mass900.48
IUPAC Name(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1N.CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1.CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1.O=C(O)C1CC1
InChIInChI=1S/C20H22N2O3.C16H20N2O2.C12H16N2O.C4H6O2/c1-20(2)17(16(21-18(20)23)15-11-7-4-8-12-15)22-19(24)25-13-14-9-5-3-6-10-14;1-16(2)13(18-14(19)11-8-9-11)12(17-15(16)20)10-6-4-3-5-7-10;1-12(2)10(13)9(14-11(12)15)8-6-4-3-5-7-8;5-4(6)3-1-2-3/h3-12,16-17H,13H2,1-2H3,(H,21,23)(H,22,24);3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,18,19);3-7,9-10H,13H2,1-2H3,(H,14,15);3H,1-2H2,(H,5,6)/t16-,17-;12-,13-;9-,10-;/m111./s1
InChIKeyFLTUWJNMWUOHLH-SJGSCITKSA-N
XLogP6.65
TPSA218.05 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.12
LogP ≤ 56.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (CID 158070604) is (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1N.CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1.CC1(C)C(=O)N[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1.O=C(O)C1CC1.
What is the InChIKey of (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is FLTUWJNMWUOHLH-SJGSCITKSA-N. The full InChI is InChI=1S/C20H22N2O3.C16H20N2O2.C12H16N2O.C4H6O2/c1-20(2)17(16(21-18(20)23)15-11-7-4-8-12-15)22-19(24)25-13-14-9-5-3-6-10-14;1-16(2)13(18-14(19)11-8-9-11)12(17-15(16)20)10-6-4-3-5-7-10;1-12(2)10(13)9(14-11(12)15)8-6-4-3-5-7-8;5-4(6)3-1-2-3/h3-12,16-17H,13H2,1-2H3,(H,21,23)(H,22,24);3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,18,19);3-7,9-10H,13H2,1-2H3,(H,14,15);3H,1-2H2,(H,5,6)/t16-,17-;12-,13-;9-,10-;/m111./s1.
What are the key properties of (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 901.12 g/mol, XLogP of 6.65, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158070604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).