[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate

C29H33N3O4 — CID 172622690

IUPAC[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESC=C(O)C1(c2ccc(C3CCN(c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C29H33N3O4/c1-19-26(30-28(34)35-20(2)22-7-5-4-6-8-22)27(36-31-19)32-17-13-24(14-18-32)23-9-11-25(12-10-23)29(15-16-29)21(3)33/h4-12,20,24,33H,3,13-18H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyRGCGWZVYAHRPQI-HXUWFJFHSA-N
MW487.60 g/mol
LogP6.78
Rot. Bonds7

About [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 172622690) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID172622690
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESC=C(O)C1(c2ccc(C3CCN(c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C29H33N3O4/c1-19-26(30-28(34)35-20(2)22-7-5-4-6-8-22)27(36-31-19)32-17-13-24(14-18-32)23-9-11-25(12-10-23)29(15-16-29)21(3)33/h4-12,20,24,33H,3,13-18H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyRGCGWZVYAHRPQI-HXUWFJFHSA-N
XLogP6.78
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-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

[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622793
1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622712
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265607
1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266417
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622736
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
[(1R)-1-phenylethyl] N-[5-(7-cyclopropyl-9,10-dihydrophenanthren-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 89449272
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
CID 178075867
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 172622690) is [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate is C=C(O)C1(c2ccc(C3CCN(c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is RGCGWZVYAHRPQI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19-26(30-28(34)35-20(2)22-7-5-4-6-8-22)27(36-31-19)32-17-13-24(14-18-32)23-9-11-25(12-10-23)29(15-16-29)21(3)33/h4-12,20,24,33H,3,13-18H2,1-2H3,(H,30,34)/t20-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 172622690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).