(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

C21H28BrN3O2 — CID 98798412

IUPAC(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2cccc(Br)c2)C1)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H28BrN3O2/c22-17-4-3-7-19(11-17)24-9-8-15(13-24)12-23-21(27)16-10-20(26)25(14-16)18-5-1-2-6-18/h3-4,7,11,15-16,18H,1-2,5-6,8-10,12-14H2,(H,23,27)/t15-,16-/m0/s1
InChIKeyNSGSUHQSDKECDS-HOTGVXAUSA-N
MW434.38 g/mol
LogP3.18
Rot. Bonds5

About (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 98798412) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
PubChem CID98798412
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2cccc(Br)c2)C1)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H28BrN3O2/c22-17-4-3-7-19(11-17)24-9-8-15(13-24)12-23-21(27)16-10-20(26)25(14-16)18-5-1-2-6-18/h3-4,7,11,15-16,18H,1-2,5-6,8-10,12-14H2,(H,23,27)/t15-,16-/m0/s1
InChIKeyNSGSUHQSDKECDS-HOTGVXAUSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51125694
N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95159702
1-cyclopentyl-N-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47021846
ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 97100239
1-cyclohexyl-N-(cyclopentylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 110627517
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 1116191
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622
5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55652394
1-cyclohexyl-5-oxo-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 110632565
1-cyclopropyl-N-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47022144
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide
CID 119864049

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide (CID 98798412) is (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide is O=C(NC[C@@H]1CCN(c2cccc(Br)c2)C1)[C@H]1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NSGSUHQSDKECDS-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c22-17-4-3-7-19(11-17)24-9-8-15(13-24)12-23-21(27)16-10-20(26)25(14-16)18-5-1-2-6-18/h3-4,7,11,15-16,18H,1-2,5-6,8-10,12-14H2,(H,23,27)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 98798412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).