tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate

C30H46N2O6 — CID 70067148

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(CC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H46N2O6/c1-28(2,3)38-27(35)32-23(18-21-14-10-8-11-15-21)25(37-30(32,6)7)24(33)19-29(4,5)31-26(34)36-20-22-16-12-9-13-17-22/h9,12-13,16-17,21,23,25H,8,10-11,14-15,18-20H2,1-7H3,(H,31,34)/t23-,25+/m0/s1
InChIKeyWMCWGNDSUJUSDM-UKILVPOCSA-N
MW530.71 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70067148) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate
PubChem CID70067148
Molecular FormulaC30H46N2O6
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(CC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H46N2O6/c1-28(2,3)38-27(35)32-23(18-21-14-10-8-11-15-21)25(37-30(32,6)7)24(33)19-29(4,5)31-26(34)36-20-22-16-12-9-13-17-22/h9,12-13,16-17,21,23,25H,8,10-11,14-15,18-20H2,1-7H3,(H,31,34)/t23-,25+/m0/s1
InChIKeyWMCWGNDSUJUSDM-UKILVPOCSA-N
XLogP6.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67939588
3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10369760
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
CID 70045765
tert-butyl (4R)-4-(cyclohexylmethyl)-5-[1-hydroxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70123713
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67661202
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14724388
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate (CID 70067148) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate is CC(C)(CC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is WMCWGNDSUJUSDM-UKILVPOCSA-N. The full InChI is InChI=1S/C30H46N2O6/c1-28(2,3)38-27(35)32-23(18-21-14-10-8-11-15-21)25(37-30(32,6)7)24(33)19-29(4,5)31-26(34)36-20-22-16-12-9-13-17-22/h9,12-13,16-17,21,23,25H,8,10-11,14-15,18-20H2,1-7H3,(H,31,34)/t23-,25+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).