(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C17H19BrN4O3 — CID 154461815

IUPAC(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1N1CC[C@H](NC(=O)[C@@H]2CCCN2C(=O)O)C1
InChIInChI=1S/C17H19BrN4O3/c18-12-3-4-14(11(8-12)9-19)21-7-5-13(10-21)20-16(23)15-2-1-6-22(15)17(24)25/h3-4,8,13,15H,1-2,5-7,10H2,(H,20,23)(H,24,25)/t13-,15-/m0/s1
InChIKeyUBPKRQHGEYCIKF-ZFWWWQNUSA-N
MW407.27 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 154461815) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID154461815
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1N1CC[C@H](NC(=O)[C@@H]2CCCN2C(=O)O)C1
InChIInChI=1S/C17H19BrN4O3/c18-12-3-4-14(11(8-12)9-19)21-7-5-13(10-21)20-16(23)15-2-1-6-22(15)17(24)25/h3-4,8,13,15H,1-2,5-7,10H2,(H,20,23)(H,24,25)/t13-,15-/m0/s1
InChIKeyUBPKRQHGEYCIKF-ZFWWWQNUSA-N
XLogP2.16
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 154461815) is (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid is N#Cc1cc(Br)ccc1N1CC[C@H](NC(=O)[C@@H]2CCCN2C(=O)O)C1.
What is the InChIKey of (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is UBPKRQHGEYCIKF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c18-12-3-4-14(11(8-12)9-19)21-7-5-13(10-21)20-16(23)15-2-1-6-22(15)17(24)25/h3-4,8,13,15H,1-2,5-7,10H2,(H,20,23)(H,24,25)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 407.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154461815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).