tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate

C24H39NO5 — CID 163242817

IUPACtert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccc(C(C)(C)C)cc1C1OCCO1
InChIInChI=1S/C24H39NO5/c1-15(2)13-19(25-22(27)30-24(6,7)8)20(26)17-10-9-16(23(3,4)5)14-18(17)21-28-11-12-29-21/h9-10,14-15,19-21,26H,11-13H2,1-8H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyBCSDCIRCVFADHC-UXHICEINSA-N
MW421.58 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 163242817) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID163242817
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Nametert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccc(C(C)(C)C)cc1C1OCCO1
InChIInChI=1S/C24H39NO5/c1-15(2)13-19(25-22(27)30-24(6,7)8)20(26)17-10-9-16(23(3,4)5)14-18(17)21-28-11-12-29-21/h9-10,14-15,19-21,26H,11-13H2,1-8H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyBCSDCIRCVFADHC-UXHICEINSA-N
XLogP5.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,2S)-1-hydroxy-4-methyl-1-[(3R)-2-oxooxolan-3-yl]pentan-2-yl]carbamate
CID 11162414
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[1-hydroxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-yl]carbamate
CID 19820362
tert-butyl N-[(1S,2R)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 22843594
tert-butyl N-[(2S)-1-hydroxy-4-methyl-1-(5-oxo-2H-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate
CID 69462751
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 163242817) is tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccc(C(C)(C)C)cc1C1OCCO1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is BCSDCIRCVFADHC-UXHICEINSA-N. The full InChI is InChI=1S/C24H39NO5/c1-15(2)13-19(25-22(27)30-24(6,7)8)20(26)17-10-9-16(23(3,4)5)14-18(17)21-28-11-12-29-21/h9-10,14-15,19-21,26H,11-13H2,1-8H3,(H,25,27)/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 421.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-[4-tert-butyl-2-(1,3-dioxolan-2-yl)phenyl]-1-hydroxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 163242817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).