N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide

C16H21N5O — CID 134363551

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C16H21N5O/c17-13-19-7-6-14(12-19)18-16(22)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-5,14H,6-12H2,(H,18,22)/t14-/m1/s1
InChIKeyCHHJEBCRMKCLNQ-CQSZACIVSA-N
MW299.38 g/mol
LogP1.07
Rot. Bonds2

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 134363551) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID134363551
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C16H21N5O/c17-13-19-7-6-14(12-19)18-16(22)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-5,14H,6-12H2,(H,18,22)/t14-/m1/s1
InChIKeyCHHJEBCRMKCLNQ-CQSZACIVSA-N
XLogP1.07
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide (CID 134363551) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide is N#CN1CC[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is CHHJEBCRMKCLNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5O/c17-13-19-7-6-14(12-19)18-16(22)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-5,14H,6-12H2,(H,18,22)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 134363551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).