1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

C14H23N3O3 — CID 115451775

IUPAC1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC1CN2CCCC2CN1C(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H23N3O3/c1-10-7-16-6-2-3-11(16)8-17(10)13(20)15-9-14(4-5-14)12(18)19/h10-11H,2-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyKSVCCZSMDYISDO-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.73
Rot. Bonds3

About 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451775) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451775
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC1CN2CCCC2CN1C(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H23N3O3/c1-10-7-16-6-2-3-11(16)8-17(10)13(20)15-9-14(4-5-14)12(18)19/h10-11H,2-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyKSVCCZSMDYISDO-UHFFFAOYSA-N
XLogP0.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115451775) is 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is CC1CN2CCCC2CN1C(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KSVCCZSMDYISDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10-7-16-6-2-3-11(16)8-17(10)13(20)15-9-14(4-5-14)12(18)19/h10-11H,2-9H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).