2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid

C17H20BrN3O4 — CID 67269077

IUPAC2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid
SMILESNC(=O)[C@@]1(NC(=O)C2CCCCN2C(=O)O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O4/c18-11-6-4-10(5-7-11)12-9-17(12,15(19)23)20-14(22)13-3-1-2-8-21(13)16(24)25/h4-7,12-13H,1-3,8-9H2,(H2,19,23)(H,20,22)(H,24,25)/t12-,13?,17-/m1/s1
InChIKeyQSISQYOPIBDZGW-HTCLMOQTSA-N
MW410.27 g/mol
LogP1.81
Rot. Bonds4

About 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid

2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 67269077) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID67269077
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid
SMILESNC(=O)[C@@]1(NC(=O)C2CCCCN2C(=O)O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O4/c18-11-6-4-10(5-7-11)12-9-17(12,15(19)23)20-14(22)13-3-1-2-8-21(13)16(24)25/h4-7,12-13H,1-3,8-9H2,(H2,19,23)(H,20,22)(H,24,25)/t12-,13?,17-/m1/s1
InChIKeyQSISQYOPIBDZGW-HTCLMOQTSA-N
XLogP1.81
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 123734183
2-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 54289954
(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R,2R)-1-(methylcarbamoyl)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 15342737
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
(2S)-2-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylic acid
CID 21355915
(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 174166269
2-[(3-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 175733290
2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid
CID 68925977
2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 67221481
N-(4-bromophenyl)-1-ethylpiperidine-2-carboxamide
CID 47074748
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid (CID 67269077) is 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid is NC(=O)[C@@]1(NC(=O)C2CCCCN2C(=O)O)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is QSISQYOPIBDZGW-HTCLMOQTSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c18-11-6-4-10(5-7-11)12-9-17(12,15(19)23)20-14(22)13-3-1-2-8-21(13)16(24)25/h4-7,12-13H,1-3,8-9H2,(H2,19,23)(H,20,22)(H,24,25)/t12-,13?,17-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid?
2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 410.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67269077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).