tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate

C29H38N2O4 — CID 58005709

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
SMILESCc1cccc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(O)c2)C2CC2)c1C
InChIInChI=1S/C29H38N2O4/c1-19-8-6-10-22(20(19)2)17-31(23-12-13-23)27(33)26-18-30(28(34)35-29(3,4)5)15-14-25(26)21-9-7-11-24(32)16-21/h6-11,16,23,25-26,32H,12-15,17-18H2,1-5H3/t25-,26+/m1/s1
InChIKeyCYGTUXFNFXPZCM-FTJBHMTQSA-N
MW478.63 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate (PubChem CID 58005709) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
PubChem CID58005709
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
SMILESCc1cccc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(O)c2)C2CC2)c1C
InChIInChI=1S/C29H38N2O4/c1-19-8-6-10-22(20(19)2)17-31(23-12-13-23)27(33)26-18-30(28(34)35-29(3,4)5)15-14-25(26)21-9-7-11-24(32)16-21/h6-11,16,23,25-26,32H,12-15,17-18H2,1-5H3/t25-,26+/m1/s1
InChIKeyCYGTUXFNFXPZCM-FTJBHMTQSA-N
XLogP5.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58005635
tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58483810
tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142671507
tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 70325087
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
CID 58006084
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
CID 70894594
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
CID 58005702
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-nitrophenyl)phenyl]piperidine-1-carboxylate
CID 58006033
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate
CID 58005773
tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 66900125

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate (CID 58005709) is tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate is Cc1cccc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(O)c2)C2CC2)c1C.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?
The InChIKey is CYGTUXFNFXPZCM-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-19-8-6-10-22(20(19)2)17-31(23-12-13-23)27(33)26-18-30(28(34)35-29(3,4)5)15-14-25(26)21-9-7-11-24(32)16-21/h6-11,16,23,25-26,32H,12-15,17-18H2,1-5H3/t25-,26+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58005709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).