N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide

C13H23N3O2 — CID 98850108

IUPACN-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCCN(C[C@H](C)C#N)C(=O)CN1CC[C@@H](CO)C1
InChIInChI=1S/C13H23N3O2/c1-3-16(7-11(2)6-14)13(18)9-15-5-4-12(8-15)10-17/h11-12,17H,3-5,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCFMJBJRSVXKMLH-VXGBXAGGSA-N
MW253.35 g/mol
LogP0.31
Rot. Bonds6

About N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide

N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide (PubChem CID 98850108) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
PubChem CID98850108
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCCN(C[C@H](C)C#N)C(=O)CN1CC[C@@H](CO)C1
InChIInChI=1S/C13H23N3O2/c1-3-16(7-11(2)6-14)13(18)9-15-5-4-12(8-15)10-17/h11-12,17H,3-5,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCFMJBJRSVXKMLH-VXGBXAGGSA-N
XLogP0.31
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropyl)-N-ethyl-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110899386
N-(2-cyanoethyl)-N-ethyl-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110899377
2-[4-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 87013786
N-(2-cyanopropyl)-N-ethyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 87012625
N-(2-cyanopropyl)-N-ethylcyclopentanecarboxamide
CID 51092606
N-(2-cyanopropyl)-N-ethyl-3-methylpiperidine-1-carboxamide
CID 79160129
N-(2-cyanopropyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-ethylacetamide
CID 87014367
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
N-(2-cyanopropyl)-N-ethyl-3-piperidin-2-ylpropanamide
CID 55049291
2-[(3S)-3-aminopyrrolidin-1-yl]-N,N-diethylacetamide
CID 115302487
N,N-diethyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963518
[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]methanol
CID 42258964

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide (CID 98850108) is N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide is CCN(C[C@H](C)C#N)C(=O)CN1CC[C@@H](CO)C1.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is CFMJBJRSVXKMLH-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-16(7-11(2)6-14)13(18)9-15-5-4-12(8-15)10-17/h11-12,17H,3-5,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 253.35 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 98850108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).