1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one

C21H30N2O4 — CID 93153864

IUPAC1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](C(=O)N2CCCCC2)[C@@H](c2cc(OC)ccc2OC)C1
InChIInChI=1S/C21H30N2O4/c1-4-20(24)23-13-17(16-12-15(26-2)8-9-19(16)27-3)18(14-23)21(25)22-10-6-5-7-11-22/h8-9,12,17-18H,4-7,10-11,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyBSGGVEICGKDUJW-MSOLQXFVSA-N
MW374.48 g/mol
LogP2.67
Rot. Bonds5

About 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one

1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 93153864) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID93153864
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](C(=O)N2CCCCC2)[C@@H](c2cc(OC)ccc2OC)C1
InChIInChI=1S/C21H30N2O4/c1-4-20(24)23-13-17(16-12-15(26-2)8-9-19(16)27-3)18(14-23)21(25)22-10-6-5-7-11-22/h8-9,12,17-18H,4-7,10-11,13-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyBSGGVEICGKDUJW-MSOLQXFVSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
CID 93154678
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
CID 93154544
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
cyclopentyl-[(3R,4R)-3-(2,4-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methanone
CID 93154878
1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N,N-diethylpyrrolidine-3-carboxamide
CID 42830397
1-[(3S,4S)-3-(2,5-dimethoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 97479199
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682
1-[3-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42825906
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 93153864) is 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@H](C(=O)N2CCCCC2)[C@@H](c2cc(OC)ccc2OC)C1.
What is the InChIKey of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BSGGVEICGKDUJW-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-20(24)23-13-17(16-12-15(26-2)8-9-19(16)27-3)18(14-23)21(25)22-10-6-5-7-11-22/h8-9,12,17-18H,4-7,10-11,13-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 374.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 93153864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).