tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate

C21H31NO3 — CID 10545490

IUPACtert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
SMILESC=CC(CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C21H31NO3/c1-7-16(13-17-11-9-8-10-12-17)14-18(23)19(15(2)3)22-20(24)25-21(4,5)6/h7-12,15-16,19H,1,13-14H2,2-6H3,(H,22,24)/t16?,19-/m0/s1
InChIKeyPWGSLYBGLKTBFB-CVMIBEPCSA-N
MW345.48 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate

tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate (PubChem CID 10545490) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
PubChem CID10545490
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
SMILESC=CC(CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C21H31NO3/c1-7-16(13-17-11-9-8-10-12-17)14-18(23)19(15(2)3)22-20(24)25-21(4,5)6/h7-12,15-16,19H,1,13-14H2,2-6H3,(H,22,24)/t16?,19-/m0/s1
InChIKeyPWGSLYBGLKTBFB-CVMIBEPCSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(3S)-3-amino-6-benzyl-2-methyloct-7-en-4-one
CID 10800411
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate
CID 161205632
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
(3R)-3-benzylpent-4-enoic acid
CID 124641906
tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate
CID 123841009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate (CID 10545490) is tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate is C=CC(CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate?
The InChIKey is PWGSLYBGLKTBFB-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H31NO3/c1-7-16(13-17-11-9-8-10-12-17)14-18(23)19(15(2)3)22-20(24)25-21(4,5)6/h7-12,15-16,19H,1,13-14H2,2-6H3,(H,22,24)/t16?,19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate?
tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate is sourced from PubChem (CID 10545490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).