1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea

C13H21N3O2 — CID 95334528

IUPAC1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C13H21N3O2/c1-4-8-14-13(18)15-11(3)12(17)16-9-6-5-7-10(16)2/h1,10-11H,5-9H2,2-3H3,(H2,14,15,18)/t10-,11-/m0/s1
InChIKeyACOMSIJOAJTMLL-QWRGUYRKSA-N
MW251.33 g/mol
LogP0.71
Rot. Bonds3

About 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea

1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea (PubChem CID 95334528) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea
PubChem CID95334528
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C13H21N3O2/c1-4-8-14-13(18)15-11(3)12(17)16-9-6-5-7-10(16)2/h1,10-11H,5-9H2,2-3H3,(H2,14,15,18)/t10-,11-/m0/s1
InChIKeyACOMSIJOAJTMLL-QWRGUYRKSA-N
XLogP0.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-propylurea
CID 95339356
1-cyclopropyl-3-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95285970
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea
CID 95292527
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 95330368
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95382868
2-methyl-N-prop-2-ynylpyrrolidine-1-carboxamide
CID 130614788
2-(methylamino)-N-[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]propanamide
CID 123953640
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
2-[(2,6-dimethylpiperidin-1-yl)amino]-N-prop-2-ynylpropanamide
CID 83022196
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95383411
1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 97242775
(2S)-2-[[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]carbamoylamino]-2-phenylacetamide
CID 95338642

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea?
The IUPAC name of 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea (CID 95334528) is 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea is C#CCNC(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea?
The InChIKey is ACOMSIJOAJTMLL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-8-14-13(18)15-11(3)12(17)16-9-6-5-7-10(16)2/h1,10-11H,5-9H2,2-3H3,(H2,14,15,18)/t10-,11-/m0/s1.
What are the key properties of 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea?
1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea has a molecular weight of 251.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea is sourced from PubChem (CID 95334528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).