3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid

C30H41N3O9 — CID 122512203

IUPAC3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)Nc1ccc(C(=O)COC(=O)C2C(C3CC3)CC(C3CCN(C(=O)OC(C)(C)C)CC3)CN2C(=O)O)cc1
InChIInChI=1S/C30H41N3O9/c1-30(2,3)42-29(39)32-13-11-18(12-14-32)21-15-23(19-5-6-19)25(33(16-21)28(37)38)26(35)41-17-24(34)20-7-9-22(10-8-20)31-27(36)40-4/h7-10,18-19,21,23,25H,5-6,11-17H2,1-4H3,(H,31,36)(H,37,38)
InChIKeyPMXNAVXEKWMLNP-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.63
Rot. Bonds7

About 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid

3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 122512203) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid
PubChem CID122512203
Molecular FormulaC30H41N3O9
Molecular Weight587.67 g/mol
Exact Mass587.28
IUPAC Name3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)Nc1ccc(C(=O)COC(=O)C2C(C3CC3)CC(C3CCN(C(=O)OC(C)(C)C)CC3)CN2C(=O)O)cc1
InChIInChI=1S/C30H41N3O9/c1-30(2,3)42-29(39)32-13-11-18(12-14-32)21-15-23(19-5-6-19)25(33(16-21)28(37)38)26(35)41-17-24(34)20-7-9-22(10-8-20)31-27(36)40-4/h7-10,18-19,21,23,25H,5-6,11-17H2,1-4H3,(H,31,36)(H,37,38)
InChIKeyPMXNAVXEKWMLNP-UHFFFAOYSA-N
XLogP4.63
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate
CID 122531902
tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
CID 169298617
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid (CID 122512203) is 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid is COC(=O)Nc1ccc(C(=O)COC(=O)C2C(C3CC3)CC(C3CCN(C(=O)OC(C)(C)C)CC3)CN2C(=O)O)cc1.
What is the InChIKey of 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is PMXNAVXEKWMLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O9/c1-30(2,3)42-29(39)32-13-11-18(12-14-32)21-15-23(19-5-6-19)25(33(16-21)28(37)38)26(35)41-17-24(34)20-7-9-22(10-8-20)31-27(36)40-4/h7-10,18-19,21,23,25H,5-6,11-17H2,1-4H3,(H,31,36)(H,37,38).
What are the key properties of 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid?
3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 587.67 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethoxy]carbonyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122512203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).