tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C31H57NO4 — CID 70978225

IUPACtert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCC1=C([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C31H57NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26(25)28(33)27-24-35-31(5,6)32(27)29(34)36-30(2,3)4/h27-28,33H,7-24H2,1-6H3/t27-,28+/m0/s1
InChIKeyHRFSFVPXNWSUCL-WUFINQPMSA-N
MW507.80 g/mol
LogP8.68
Rot. Bonds15

About tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70978225) has the molecular formula C31H57NO4 and a molecular weight of 507.80 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70978225
Molecular FormulaC31H57NO4
Molecular Weight507.80 g/mol
Exact Mass507.43
IUPAC Nametert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCC1=C([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C31H57NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26(25)28(33)27-24-35-31(5,6)32(27)29(34)36-30(2,3)4/h27-28,33H,7-24H2,1-6H3/t27-,28+/m0/s1
InChIKeyHRFSFVPXNWSUCL-WUFINQPMSA-N
XLogP8.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.80
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70978225) is tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCCC1=C([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HRFSFVPXNWSUCL-WUFINQPMSA-N. The full InChI is InChI=1S/C31H57NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26(25)28(33)27-24-35-31(5,6)32(27)29(34)36-30(2,3)4/h27-28,33H,7-24H2,1-6H3/t27-,28+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 507.80 g/mol, XLogP of 8.68, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(R)-hydroxy-(2-tetradecylcyclohexen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70978225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).