tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate

C19H29NO3 — CID 15858562

IUPACtert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
SMILESCCCCCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO3/c1-5-6-8-13-17(21)16(14-15-11-9-7-10-12-15)20-18(22)23-19(2,3)4/h7,9-12,16H,5-6,8,13-14H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyWQFQSRFFKFREMU-INIZCTEOSA-N
MW319.44 g/mol
LogP4.27
Rot. Bonds8

About tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate

tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate (PubChem CID 15858562) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
PubChem CID15858562
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Nametert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
SMILESCCCCCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO3/c1-5-6-8-13-17(21)16(14-15-11-9-7-10-12-15)20-18(22)23-19(2,3)4/h7,9-12,16H,5-6,8,13-14H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyWQFQSRFFKFREMU-INIZCTEOSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
CID 101486195
CID 101486195
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S)-5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 102317944
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate (CID 15858562) is tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate is CCCCCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate?
The InChIKey is WQFQSRFFKFREMU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-6-8-13-17(21)16(14-15-11-9-7-10-12-15)20-18(22)23-19(2,3)4/h7,9-12,16H,5-6,8,13-14H2,1-4H3,(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate?
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate has a molecular weight of 319.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate is sourced from PubChem (CID 15858562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).