methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate

C17H23N3O4 — CID 119322240

IUPACmethyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)[C@H](C)N)c1
InChIInChI=1S/C17H23N3O4/c1-11(18)15(21)19-13-7-5-6-12(10-13)16(22)20-9-4-3-8-14(20)17(23)24-2/h5-7,10-11,14H,3-4,8-9,18H2,1-2H3,(H,19,21)/t11-,14?/m0/s1
InChIKeyHCPLZBMHOWIELB-ZSOXZCCMSA-N
MW333.39 g/mol
LogP1.14
Rot. Bonds4

About methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate

methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate (PubChem CID 119322240) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
PubChem CID119322240
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)[C@H](C)N)c1
InChIInChI=1S/C17H23N3O4/c1-11(18)15(21)19-13-7-5-6-12(10-13)16(22)20-9-4-3-8-14(20)17(23)24-2/h5-7,10-11,14H,3-4,8-9,18H2,1-2H3,(H,19,21)/t11-,14?/m0/s1
InChIKeyHCPLZBMHOWIELB-ZSOXZCCMSA-N
XLogP1.14
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-[(2-amino-2-phenylacetyl)amino]benzoyl]piperidine-2-carboxylate;hydrochloride
CID 119322257
methyl 1-[3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119781239
methyl 1-[3-[(4-amino-3-methoxybutanoyl)amino]benzoyl]piperidine-2-carboxylate;hydrochloride
CID 120592080
methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate
CID 119781229
methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate
CID 119781221
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
methyl (2R)-1-[3-[(2-ethoxyacetyl)amino]benzoyl]piperidine-2-carboxylate
CID 95623292
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid
CID 119243514
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327
methyl 1-[3-(morpholine-2-carbonylamino)benzoyl]piperidine-2-carboxylate
CID 119781247
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate (CID 119322240) is methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)[C@H](C)N)c1.
What is the InChIKey of methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate?
The InChIKey is HCPLZBMHOWIELB-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(18)15(21)19-13-7-5-6-12(10-13)16(22)20-9-4-3-8-14(20)17(23)24-2/h5-7,10-11,14H,3-4,8-9,18H2,1-2H3,(H,19,21)/t11-,14?/m0/s1.
What are the key properties of methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate?
methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 119322240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).