tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate

C32H39N3O4 — CID 58005635

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCc1cccc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(-c3ccccc3)no2)C2CC2)c1C
InChIInChI=1S/C32H39N3O4/c1-21-10-9-13-24(22(21)2)19-35(25-14-15-25)30(36)27-20-34(31(37)38-32(3,4)5)17-16-26(27)29-18-28(33-39-29)23-11-7-6-8-12-23/h6-13,18,25-27H,14-17,19-20H2,1-5H3/t26-,27-/m0/s1
InChIKeyIBVNSKBKAWSGQP-SVBPBHIXSA-N
MW529.68 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 58005635) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID58005635
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCc1cccc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(-c3ccccc3)no2)C2CC2)c1C
InChIInChI=1S/C32H39N3O4/c1-21-10-9-13-24(22(21)2)19-35(25-14-15-25)30(36)27-20-34(31(37)38-32(3,4)5)17-16-26(27)29-18-28(33-39-29)23-11-7-6-8-12-23/h6-13,18,25-27H,14-17,19-20H2,1-5H3/t26-,27-/m0/s1
InChIKeyIBVNSKBKAWSGQP-SVBPBHIXSA-N
XLogP6.49
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58006114
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
tert-butyl (2R)-2-(3-phenyl-1,2-oxazol-5-yl)morpholine-4-carboxylate
CID 124564337
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 (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
tert-butyl 3-hydroxy-4-[4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate
CID 54505547
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58006032
2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid
CID 58005600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 58005635) is tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate is Cc1cccc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(-c3ccccc3)no2)C2CC2)c1C.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is IBVNSKBKAWSGQP-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-21-10-9-13-24(22(21)2)19-35(25-14-15-25)30(36)27-20-34(31(37)38-32(3,4)5)17-16-26(27)29-18-28(33-39-29)23-11-7-6-8-12-23/h6-13,18,25-27H,14-17,19-20H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58005635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).