1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C14H23N3O3 — CID 115446606

IUPAC1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)NC1CCN2CCCC12
InChIInChI=1S/C14H23N3O3/c18-12(19)14(5-2-6-14)9-15-13(20)16-10-4-8-17-7-1-3-11(10)17/h10-11H,1-9H2,(H,18,19)(H2,15,16,20)
InChIKeyIWJRRKDPNJYTIJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.78
Rot. Bonds4

About 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446606) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115446606
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)NC1CCN2CCCC12
InChIInChI=1S/C14H23N3O3/c18-12(19)14(5-2-6-14)9-15-13(20)16-10-4-8-17-7-1-3-11(10)17/h10-11H,1-9H2,(H,18,19)(H2,15,16,20)
InChIKeyIWJRRKDPNJYTIJ-UHFFFAOYSA-N
XLogP0.78
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2,3-dimethylcyclopentyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436966
1-[[(2-aminocyclohexyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434096
1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311471
1-[[(1-methylpiperidin-4-yl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446682
1-[(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446456
1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
CID 115585906
(2R)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)propanoic acid
CID 78972537
1-[[(4-ethylcyclohexyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446550
1-[[(3,5-dimethylcyclohexyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446882
2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569486
1-[[(1-ethylpiperidin-3-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451388
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147544

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 115446606) is 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)NC1CCN2CCCC12.
What is the InChIKey of 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IWJRRKDPNJYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c18-12(19)14(5-2-6-14)9-15-13(20)16-10-4-8-17-7-1-3-11(10)17/h10-11H,1-9H2,(H,18,19)(H2,15,16,20).
What are the key properties of 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).