2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile

C13H22N4O — CID 130444894

IUPAC2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile
SMILESC[C@@H]1CN[C@H](C(=O)N2CCC(N)(CC#N)CC2)C1
InChIInChI=1S/C13H22N4O/c1-10-8-11(16-9-10)12(18)17-6-3-13(15,2-5-14)4-7-17/h10-11,16H,2-4,6-9,15H2,1H3/t10-,11-/m0/s1
InChIKeyUKEGKXMUNVCLBP-QWRGUYRKSA-N
MW250.35 g/mol
LogP0.22
Rot. Bonds2

About 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile

2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile (PubChem CID 130444894) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile
PubChem CID130444894
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile
SMILESC[C@@H]1CN[C@H](C(=O)N2CCC(N)(CC#N)CC2)C1
InChIInChI=1S/C13H22N4O/c1-10-8-11(16-9-10)12(18)17-6-3-13(15,2-5-14)4-7-17/h10-11,16H,2-4,6-9,15H2,1H3/t10-,11-/m0/s1
InChIKeyUKEGKXMUNVCLBP-QWRGUYRKSA-N
XLogP0.22
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile (CID 130444894) is 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile is C[C@@H]1CN[C@H](C(=O)N2CCC(N)(CC#N)CC2)C1.
What is the InChIKey of 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile?
The InChIKey is UKEGKXMUNVCLBP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-8-11(16-9-10)12(18)17-6-3-13(15,2-5-14)4-7-17/h10-11,16H,2-4,6-9,15H2,1H3/t10-,11-/m0/s1.
What are the key properties of 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile?
2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile has a molecular weight of 250.35 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 130444894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).