methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate

C17H23N3O5 — CID 95593872

IUPACmethyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(C(=O)OC)C2)cc1
InChIInChI=1S/C17H23N3O5/c1-3-25-16(22)19-14-8-6-13(7-9-14)18-15(21)12-5-4-10-20(11-12)17(23)24-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyAGQWLMLYDDFMCM-LBPRGKRZSA-N
MW349.39 g/mol
LogP2.67
Rot. Bonds4

About methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate

methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 95593872) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID95593872
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namemethyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(C(=O)OC)C2)cc1
InChIInChI=1S/C17H23N3O5/c1-3-25-16(22)19-14-8-6-13(7-9-14)18-15(21)12-5-4-10-20(11-12)17(23)24-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyAGQWLMLYDDFMCM-LBPRGKRZSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
CID 30806096
methyl 3-[[4-(3-methoxyphenyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 72901973
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl 3-[(2,3-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 60596637
N-(4-methylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 42959912
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
2-methylpropyl 3-(phenylcarbamoyl)piperidine-1-carboxylate
CID 68757198
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
ethyl N-[4-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamate
CID 110179174
ethyl 4-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50803904
N-(4-carbamoylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60527480
(3R)-1-(2,2-dimethylpropanoyl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 94857499

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate (CID 95593872) is methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(C(=O)OC)C2)cc1.
What is the InChIKey of methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is AGQWLMLYDDFMCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-25-16(22)19-14-8-6-13(7-9-14)18-15(21)12-5-4-10-20(11-12)17(23)24-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate?
methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 95593872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).