methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate

C17H23ClN4O3 — CID 72845264

IUPACmethyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)N[C@H]2C[C@H]3CN(C)CCN3C2)ccc1Cl
InChIInChI=1S/C17H23ClN4O3/c1-21-5-6-22-9-12(7-13(22)10-21)20-17(24)19-11-3-4-15(18)14(8-11)16(23)25-2/h3-4,8,12-13H,5-7,9-10H2,1-2H3,(H2,19,20,24)/t12-,13-/m0/s1
InChIKeyVSMOHUKJMDCNOB-STQMWFEESA-N
MW366.85 g/mol
LogP1.64
Rot. Bonds3

About methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate

methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate (PubChem CID 72845264) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate
PubChem CID72845264
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Namemethyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)N[C@H]2C[C@H]3CN(C)CCN3C2)ccc1Cl
InChIInChI=1S/C17H23ClN4O3/c1-21-5-6-22-9-12(7-13(22)10-21)20-17(24)19-11-3-4-15(18)14(8-11)16(23)25-2/h3-4,8,12-13H,5-7,9-10H2,1-2H3,(H2,19,20,24)/t12-,13-/m0/s1
InChIKeyVSMOHUKJMDCNOB-STQMWFEESA-N
XLogP1.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate with MolForge

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Related Compounds

ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate
CID 133129286
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 56748113
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide
CID 56750459
methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 118788746
methyl 2-chloro-5-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159022
methyl 2-chloro-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159016
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 56740040
methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate
CID 72889670

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate (CID 72845264) is methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)N[C@H]2C[C@H]3CN(C)CCN3C2)ccc1Cl.
What is the InChIKey of methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate?
The InChIKey is VSMOHUKJMDCNOB-STQMWFEESA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-21-5-6-22-9-12(7-13(22)10-21)20-17(24)19-11-3-4-15(18)14(8-11)16(23)25-2/h3-4,8,12-13H,5-7,9-10H2,1-2H3,(H2,19,20,24)/t12-,13-/m0/s1.
What are the key properties of methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate?
methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate has a molecular weight of 366.85 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate is sourced from PubChem (CID 72845264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).