tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate

C29H53N3O6 — CID 70085174

IUPACtert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H](CC1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)NC(=O)OCCN1CCOCC1
InChIInChI=1S/C29H53N3O6/c1-21(2)23(30-26(33)36-18-15-31-13-16-35-17-14-31)20-25-24(19-22-11-9-8-10-12-22)32(29(6,7)37-25)27(34)38-28(3,4)5/h21-25H,8-20H2,1-7H3,(H,30,33)/t23-,24-,25?/m0/s1
InChIKeyUNRREJAMPFTOGQ-JWDFLIAJSA-N
MW539.76 g/mol
LogP5.17
Rot. Bonds9

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

tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70085174) has the molecular formula C29H53N3O6 and a molecular weight of 539.76 g/mol. Its IUPAC name is tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate
PubChem CID70085174
Molecular FormulaC29H53N3O6
Molecular Weight539.76 g/mol
Exact Mass539.39
IUPAC Nametert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H](CC1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)NC(=O)OCCN1CCOCC1
InChIInChI=1S/C29H53N3O6/c1-21(2)23(30-26(33)36-18-15-31-13-16-35-17-14-31)20-25-24(19-22-11-9-8-10-12-22)32(29(6,7)37-25)27(34)38-28(3,4)5/h21-25H,8-20H2,1-7H3,(H,30,33)/t23-,24-,25?/m0/s1
InChIKeyUNRREJAMPFTOGQ-JWDFLIAJSA-N
XLogP5.17
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2S)-2-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139646157
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1,1,3,3-tetraoxo-1,3-dithian-2-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 15107583
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399386
2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid
CID 22852344
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
benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
CID 14424796
tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate
CID 46838857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate (CID 70085174) is tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate is CC(C)[C@H](CC1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1)NC(=O)OCCN1CCOCC1.
What is the InChIKey of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is UNRREJAMPFTOGQ-JWDFLIAJSA-N. The full InChI is InChI=1S/C29H53N3O6/c1-21(2)23(30-26(33)36-18-15-31-13-16-35-17-14-31)20-25-24(19-22-11-9-8-10-12-22)32(29(6,7)37-25)27(34)38-28(3,4)5/h21-25H,8-20H2,1-7H3,(H,30,33)/t23-,24-,25?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 539.76 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70085174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).