2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one

C27H34N2O3 — CID 92551617

IUPAC2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N2CCOCC2)C1
InChIInChI=1S/C27H34N2O3/c1-26(2,3)24(30)29-14-13-27(20-29,25(31)28-15-17-32-18-16-28)19-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12H,13-20H2,1-3H3/t27-/m1/s1
InChIKeyBCJKZSKGGCVSMJ-HHHXNRCGSA-N
MW434.58 g/mol
LogP4.02
Rot. Bonds4

About 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92551617) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID92551617
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N2CCOCC2)C1
InChIInChI=1S/C27H34N2O3/c1-26(2,3)24(30)29-14-13-27(20-29,25(31)28-15-17-32-18-16-28)19-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12H,13-20H2,1-3H3/t27-/m1/s1
InChIKeyBCJKZSKGGCVSMJ-HHHXNRCGSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
1-(2,2-dimethylpropanoyl)-N-methyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229743
1-(2,2-dimethylpropanoyl)-4-[[4-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide
CID 110083859
N-methyl-1-(2-phenylacetyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982862
4-(2,2-dimethylpropanoyl)-2-[[4-(4-fluorophenyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide
CID 110233459
1-(2,2-dimethylpropanoyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083818
[3-benzyl-1-(1-methylsulfonylpropan-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 166623832
1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110129866
3-ethyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63146380
N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-4-phenylbenzamide
CID 9225813
N-methyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110232458
N,N-dimethyl-1-(3-methylbutanoyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 95805699

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one (CID 92551617) is 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CC[C@](Cc2ccc(-c3ccccc3)cc2)(C(=O)N2CCOCC2)C1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BCJKZSKGGCVSMJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-26(2,3)24(30)29-14-13-27(20-29,25(31)28-15-17-32-18-16-28)19-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12H,13-20H2,1-3H3/t27-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 434.58 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92551617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).