methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate

C16H20ClN3O3 — CID 124606987

IUPACmethyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(NC(=O)N2CCN3CCC[C@H]3C2)c1
InChIInChI=1S/C16H20ClN3O3/c1-23-15(21)11-7-12(17)9-13(8-11)18-16(22)20-6-5-19-4-2-3-14(19)10-20/h7-9,14H,2-6,10H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyMOWYZBXKOZZJCR-AWEZNQCLSA-N
MW337.81 g/mol
LogP2.44
Rot. Bonds2

About methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate

methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate (PubChem CID 124606987) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate
PubChem CID124606987
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Namemethyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(NC(=O)N2CCN3CCC[C@H]3C2)c1
InChIInChI=1S/C16H20ClN3O3/c1-23-15(21)11-7-12(17)9-13(8-11)18-16(22)20-6-5-19-4-2-3-14(19)10-20/h7-9,14H,2-6,10H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyMOWYZBXKOZZJCR-AWEZNQCLSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate with MolForge

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Related Compounds

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methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
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methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
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methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
CID 99808497
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118779622
N-[3-(cyclopropylcarbamoyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 154742561
methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
CID 47050002
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N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate (CID 124606987) is methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)cc(NC(=O)N2CCN3CCC[C@H]3C2)c1.
What is the InChIKey of methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate?
The InChIKey is MOWYZBXKOZZJCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-23-15(21)11-7-12(17)9-13(8-11)18-16(22)20-6-5-19-4-2-3-14(19)10-20/h7-9,14H,2-6,10H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate?
methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate has a molecular weight of 337.81 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 124606987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).