2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate

C35H49N3O8 — CID 161385520

IUPAC2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate
SMILESCOCC(C(=O)O)C1CCN(C(=O)c2ccccc2)CC1.COCC1(NC(=O)OC(C)(C)C)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H28N2O4.C16H21NO4/c1-18(2,3)25-17(23)20-19(14-24-4)10-12-21(13-11-19)16(22)15-8-6-5-7-9-15;1-21-11-14(16(19)20)12-7-9-17(10-8-12)15(18)13-5-3-2-4-6-13/h5-9H,10-14H2,1-4H3,(H,20,23);2-6,12,14H,7-11H2,1H3,(H,19,20)
InChIKeyVSHDKGPSYBEPGW-UHFFFAOYSA-N
MW639.79 g/mol
LogP4.72
Rot. Bonds9

About 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate

2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate (PubChem CID 161385520) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate
PubChem CID161385520
Molecular FormulaC35H49N3O8
Molecular Weight639.79 g/mol
Exact Mass639.35
IUPAC Name2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate
SMILESCOCC(C(=O)O)C1CCN(C(=O)c2ccccc2)CC1.COCC1(NC(=O)OC(C)(C)C)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H28N2O4.C16H21NO4/c1-18(2,3)25-17(23)20-19(14-24-4)10-12-21(13-11-19)16(22)15-8-6-5-7-9-15;1-21-11-14(16(19)20)12-7-9-17(10-8-12)15(18)13-5-3-2-4-6-13/h5-9H,10-14H2,1-4H3,(H,20,23);2-6,12,14H,7-11H2,1H3,(H,19,20)
InChIKeyVSHDKGPSYBEPGW-UHFFFAOYSA-N
XLogP4.72
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.79
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
2-amino-N-[(1-benzoylpiperidin-4-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120990471
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
1-(3-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662763
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
2-(1-benzoylpiperidin-4-yl)propanamide
CID 70046438

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate?
The IUPAC name of 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate (CID 161385520) is 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate is COCC(C(=O)O)C1CCN(C(=O)c2ccccc2)CC1.COCC1(NC(=O)OC(C)(C)C)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate?
The InChIKey is VSHDKGPSYBEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.C16H21NO4/c1-18(2,3)25-17(23)20-19(14-24-4)10-12-21(13-11-19)16(22)15-8-6-5-7-9-15;1-21-11-14(16(19)20)12-7-9-17(10-8-12)15(18)13-5-3-2-4-6-13/h5-9H,10-14H2,1-4H3,(H,20,23);2-6,12,14H,7-11H2,1H3,(H,19,20).
What are the key properties of 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate?
2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate has a molecular weight of 639.79 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylpiperidin-4-yl)-3-methoxypropanoic acid;tert-butyl N-[1-benzoyl-4-(methoxymethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 161385520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).