2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid

C25H35NO5 — CID 70045765

IUPAC2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
SMILESCCC(=CC1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)C(=O)O
InChIInChI=1S/C25H35NO5/c1-4-20(23(27)28)16-22-21(15-18-11-7-5-8-12-18)26(25(2,3)31-22)24(29)30-17-19-13-9-6-10-14-19/h6,9-10,13-14,16,18,21-22H,4-5,7-8,11-12,15,17H2,1-3H3,(H,27,28)/t21-,22?/m0/s1
InChIKeyCQNZZDIDZIEFAZ-HMTLIYDFSA-N
MW429.56 g/mol
LogP5.52
Rot. Bonds7

About 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid

2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid (PubChem CID 70045765) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
PubChem CID70045765
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
SMILESCCC(=CC1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)C(=O)O
InChIInChI=1S/C25H35NO5/c1-4-20(23(27)28)16-22-21(15-18-11-7-5-8-12-18)26(25(2,3)31-22)24(29)30-17-19-13-9-6-10-14-19/h6,9-10,13-14,16,18,21-22H,4-5,7-8,11-12,15,17H2,1-3H3,(H,27,28)/t21-,22?/m0/s1
InChIKeyCQNZZDIDZIEFAZ-HMTLIYDFSA-N
XLogP5.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57117890
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70361757
benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
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
benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70044058
benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
CID 14424796
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
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
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 (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 142742202

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid (CID 70045765) is 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid is CCC(=CC1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid?
The InChIKey is CQNZZDIDZIEFAZ-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H35NO5/c1-4-20(23(27)28)16-22-21(15-18-11-7-5-8-12-18)26(25(2,3)31-22)24(29)30-17-19-13-9-6-10-14-19/h6,9-10,13-14,16,18,21-22H,4-5,7-8,11-12,15,17H2,1-3H3,(H,27,28)/t21-,22?/m0/s1.
What are the key properties of 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid?
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid has a molecular weight of 429.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid is sourced from PubChem (CID 70045765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).