tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate

C16H30N2O3 — CID 164848968

IUPACtert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(C)(C)C(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-11(2)10-12(8-9-16(6,7)13(17)19)18-14(20)21-15(3,4)5/h8-9,11-12H,10H2,1-7H3,(H2,17,19)(H,18,20)/b9-8+/t12-/m1/s1
InChIKeyKOKQYWVRWFFGBN-IDVQTMNDSA-N
MW298.43 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 164848968) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
PubChem CID164848968
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(C)(C)C(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-11(2)10-12(8-9-16(6,7)13(17)19)18-14(20)21-15(3,4)5/h8-9,11-12H,10H2,1-7H3,(H2,17,19)(H,18,20)/b9-8+/t12-/m1/s1
InChIKeyKOKQYWVRWFFGBN-IDVQTMNDSA-N
XLogP2.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[(E)-5-amino-1-methoxypent-3-en-2-yl]carbamate
CID 178201497
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46198359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate (CID 164848968) is tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/C(C)(C)C(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate?
The InChIKey is KOKQYWVRWFFGBN-IDVQTMNDSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(2)10-12(8-9-16(6,7)13(17)19)18-14(20)21-15(3,4)5/h8-9,11-12H,10H2,1-7H3,(H2,17,19)(H,18,20)/b9-8+/t12-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 298.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 164848968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).