tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate

C25H40N2O3 — CID 14724388

IUPACtert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCCc2ccccn2)OC1(C)C
InChIInChI=1S/C25H40N2O3/c1-24(2,3)30-23(28)27-21(18-19-12-7-6-8-13-19)22(29-25(27,4)5)16-11-15-20-14-9-10-17-26-20/h9-10,14,17,19,21-22H,6-8,11-13,15-16,18H2,1-5H3/t21-,22?/m0/s1
InChIKeyBGMAOGDJKSJVNQ-HMTLIYDFSA-N
MW416.61 g/mol
LogP6.12
Rot. Bonds6

About tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 14724388) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID14724388
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Nametert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCCc2ccccn2)OC1(C)C
InChIInChI=1S/C25H40N2O3/c1-24(2,3)30-23(28)27-21(18-19-12-7-6-8-13-19)22(29-25(27,4)5)16-11-15-20-14-9-10-17-26-20/h9-10,14,17,19,21-22H,6-8,11-13,15-16,18H2,1-5H3/t21-,22?/m0/s1
InChIKeyBGMAOGDJKSJVNQ-HMTLIYDFSA-N
XLogP6.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate (CID 14724388) is tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCCc2ccccn2)OC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is BGMAOGDJKSJVNQ-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-24(2,3)30-23(28)27-21(18-19-12-7-6-8-13-19)22(29-25(27,4)5)16-11-15-20-14-9-10-17-26-20/h9-10,14,17,19,21-22H,6-8,11-13,15-16,18H2,1-5H3/t21-,22?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 416.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14724388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).