tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate

C21H31NO4 — CID 11728129

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C\Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-16(12-11-15-17-13-9-8-10-14-17)22(18(23)25-20(2,3)4)19(24)26-21(5,6)7/h8-14,16H,15H2,1-7H3/b12-11-/t16-/m0/s1
InChIKeyQZKDNBVKIDCKTL-JNSOCZORSA-N
MW361.48 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate (PubChem CID 11728129) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate
PubChem CID11728129
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C\Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-16(12-11-15-17-13-9-8-10-14-17)22(18(23)25-20(2,3)4)19(24)26-21(5,6)7/h8-14,16H,15H2,1-7H3/b12-11-/t16-/m0/s1
InChIKeyQZKDNBVKIDCKTL-JNSOCZORSA-N
XLogP5.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
ethyl (E)-2-[hexylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenylpent-3-enoate
CID 135006518
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
methyl N-[(E)-5-phenylpent-3-en-2-yl]carbamate
CID 101141877
tert-butyl N-[(Z)-3-phenylprop-1-enyl]carbamate
CID 11983772
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate (CID 11728129) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate is C[C@@H](/C=C\Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate?
The InChIKey is QZKDNBVKIDCKTL-JNSOCZORSA-N. The full InChI is InChI=1S/C21H31NO4/c1-16(12-11-15-17-13-9-8-10-14-17)22(18(23)25-20(2,3)4)19(24)26-21(5,6)7/h8-14,16H,15H2,1-7H3/b12-11-/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate has a molecular weight of 361.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z,2S)-5-phenylpent-3-en-2-yl]carbamate is sourced from PubChem (CID 11728129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).