tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate

C18H29NO3 — CID 11098849

IUPACtert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-14(2)11-16(13-20)19(17(21)22-18(3,4)5)12-15-9-7-6-8-10-15/h6-10,14,16,20H,11-13H2,1-5H3/t16-/m0/s1
InChIKeyKLUODGBDJDSHJL-INIZCTEOSA-N
MW307.43 g/mol
LogP3.83
Rot. Bonds6

About tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate

tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 11098849) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID11098849
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-14(2)11-16(13-20)19(17(21)22-18(3,4)5)12-15-9-7-6-8-10-15/h6-10,14,16,20H,11-13H2,1-5H3/t16-/m0/s1
InChIKeyKLUODGBDJDSHJL-INIZCTEOSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 11098849) is tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is KLUODGBDJDSHJL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO3/c1-14(2)11-16(13-20)19(17(21)22-18(3,4)5)12-15-9-7-6-8-10-15/h6-10,14,16,20H,11-13H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 307.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 11098849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).