(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide

C18H25BrN4O3 — CID 119042837

IUPAC(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESCO[C@H]1CNCC1NC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C18H25BrN4O3/c1-26-16-11-20-10-14(16)22-17(24)15-6-3-7-23(15)18(25)21-9-12-4-2-5-13(19)8-12/h2,4-5,8,14-16,20H,3,6-7,9-11H2,1H3,(H,21,25)(H,22,24)/t14?,15-,16-/m0/s1
InChIKeyKXFNFUIJFZRSNT-YVZMLIKISA-N
MW425.33 g/mol
LogP1.23
Rot. Bonds5

About (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 119042837) has the molecular formula C18H25BrN4O3 and a molecular weight of 425.33 g/mol. Its IUPAC name is (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID119042837
Molecular FormulaC18H25BrN4O3
Molecular Weight425.33 g/mol
Exact Mass424.11
IUPAC Name(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESCO[C@H]1CNCC1NC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C18H25BrN4O3/c1-26-16-11-20-10-14(16)22-17(24)15-6-3-7-23(15)18(25)21-9-12-4-2-5-13(19)8-12/h2,4-5,8,14-16,20H,3,6-7,9-11H2,1H3,(H,21,25)(H,22,24)/t14?,15-,16-/m0/s1
InChIKeyKXFNFUIJFZRSNT-YVZMLIKISA-N
XLogP1.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide
CID 120831757
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
1-N-benzyl-2-N-(3,5-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219752
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide (CID 119042837) is (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide is CO[C@H]1CNCC1NC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1.
What is the InChIKey of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is KXFNFUIJFZRSNT-YVZMLIKISA-N. The full InChI is InChI=1S/C18H25BrN4O3/c1-26-16-11-20-10-14(16)22-17(24)15-6-3-7-23(15)18(25)21-9-12-4-2-5-13(19)8-12/h2,4-5,8,14-16,20H,3,6-7,9-11H2,1H3,(H,21,25)(H,22,24)/t14?,15-,16-/m0/s1.
What are the key properties of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 425.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 119042837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).