tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide

C32H45N3O4 — CID 157353873

IUPACtert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](c2ccccc2)C1.CN(C)C(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3.C14H19NO/c1-18(2,3)23-17(22)20-14(13-9-7-6-8-10-13)11-12-15(20)16(21)19(4)5;1-15(2)14(16)13-9-8-12(10-13)11-6-4-3-5-7-11/h6-10,14-15H,11-12H2,1-5H3;3-7,12-13H,8-10H2,1-2H3/t14-,15+;12-,13+/m10/s1
InChIKeyBHVSMXHGSOYIIX-MQDOVSNFSA-N
MW535.73 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide

tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide (PubChem CID 157353873) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide
PubChem CID157353873
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Nametert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](c2ccccc2)C1.CN(C)C(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3.C14H19NO/c1-18(2,3)23-17(22)20-14(13-9-7-6-8-10-13)11-12-15(20)16(21)19(4)5;1-15(2)14(16)13-9-8-12(10-13)11-6-4-3-5-7-11/h6-10,14-15H,11-12H2,1-5H3;3-7,12-13H,8-10H2,1-2H3/t14-,15+;12-,13+/m10/s1
InChIKeyBHVSMXHGSOYIIX-MQDOVSNFSA-N
XLogP5.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
CID 58007021
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138716386
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
2-[(3R)-2-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874429
tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019588
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide?
The IUPAC name of tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide (CID 157353873) is tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide?
The canonical SMILES for tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide is CN(C)C(=O)[C@@H]1CC[C@H](c2ccccc2)C1.CN(C)C(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide?
The InChIKey is BHVSMXHGSOYIIX-MQDOVSNFSA-N. The full InChI is InChI=1S/C18H26N2O3.C14H19NO/c1-18(2,3)23-17(22)20-14(13-9-7-6-8-10-13)11-12-15(20)16(21)19(4)5;1-15(2)14(16)13-9-8-12(10-13)11-6-4-3-5-7-11/h6-10,14-15H,11-12H2,1-5H3;3-7,12-13H,8-10H2,1-2H3/t14-,15+;12-,13+/m10/s1.
What are the key properties of tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide?
tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide has a molecular weight of 535.73 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(dimethylcarbamoyl)-5-phenylpyrrolidine-1-carboxylate;cis-(1R,3S)-N,N-dimethyl-3-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 157353873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).