[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid

C8H11N3O3 — CID 118077504

IUPAC[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
SMILESN#CCC(=O)N1CCC(NC(=O)O)C1
InChIInChI=1S/C8H11N3O3/c9-3-1-7(12)11-4-2-6(5-11)10-8(13)14/h6,10H,1-2,4-5H2,(H,13,14)
InChIKeyJWNRHAAOLYSWBH-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.23
Rot. Bonds2

About [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid

[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 118077504) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
PubChem CID118077504
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
SMILESN#CCC(=O)N1CCC(NC(=O)O)C1
InChIInChI=1S/C8H11N3O3/c9-3-1-7(12)11-4-2-6(5-11)10-8(13)14/h6,10H,1-2,4-5H2,(H,13,14)
InChIKeyJWNRHAAOLYSWBH-UHFFFAOYSA-N
XLogP-0.23
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]carbamic acid
CID 70922025
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257
3-chloro-N-[1-(2-cyanoacetyl)piperidin-4-yl]propanamide
CID 108563263
N-[1-(2-cyanoacetyl)piperidin-4-yl]cyclopentanecarboxamide
CID 108922380
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
CID 104919327
1-(2-cyanoacetyl)-N-methylpyrrolidine-3-carboxamide
CID 130957847
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-cyclopropylbut-2-enamide
CID 108922448

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid (CID 118077504) is [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid is N#CCC(=O)N1CCC(NC(=O)O)C1.
What is the InChIKey of [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is JWNRHAAOLYSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c9-3-1-7(12)11-4-2-6(5-11)10-8(13)14/h6,10H,1-2,4-5H2,(H,13,14).
What are the key properties of [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid?
[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 197.19 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118077504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).