tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate

C18H27NO3 — CID 146165553

IUPACtert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-13(2)16(19-17(21)22-18(3,4)5)15(20)12-11-14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyPKSAAXKGFLAXFF-INIZCTEOSA-N
MW305.42 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate

tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate (PubChem CID 146165553) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate
PubChem CID146165553
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-13(2)16(19-17(21)22-18(3,4)5)15(20)12-11-14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyPKSAAXKGFLAXFF-INIZCTEOSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate (CID 146165553) is tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate?
The InChIKey is PKSAAXKGFLAXFF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)16(19-17(21)22-18(3,4)5)15(20)12-11-14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H,19,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate?
tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-methyl-4-oxo-6-phenylhexan-3-yl]carbamate is sourced from PubChem (CID 146165553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).