methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C12H21NO4 — CID 91200148

IUPACmethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-9(8-10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyYJXMHBSZAVOPKK-SECBINFHSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds5

About methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 91200148) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID91200148
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-9(8-10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyYJXMHBSZAVOPKK-SECBINFHSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Boc-(S)-3-amino-5-hexenoic acid
CID 2761691
(R)-3-(Boc-amino)-5-hexenoic acid
CID 7009851
(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10966734
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888
tert-Butyl 2-((tert-butoxycarbonyl)amino)hex-5-enoate
CID 10708275
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 15342954
methyl (Z,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
CID 10736943
methyl (1R,6R)-6-((tert-butoxycarbonyl)amino)cyclohex-3-ene-1-carboxylate
CID 11345843
5-Hexenoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-
CID 14506251

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 91200148) is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CC[C@H](CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is YJXMHBSZAVOPKK-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-9(8-10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1.
What are the key properties of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 91200148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).