methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

C12H21NO4 — CID 123473342

IUPACmethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCC[C@@H](C=CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-9(7-8-10(14)16-5)13-11(15)17-12(2,3)4/h7-9H,6H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyPBKRXQOHYDVPMC-VIFPVBQESA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds4

About methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate

methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 123473342) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID123473342
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCC[C@@H](C=CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-9(7-8-10(14)16-5)13-11(15)17-12(2,3)4/h7-9H,6H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyPBKRXQOHYDVPMC-VIFPVBQESA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
CID 10567784
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 67023505
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 123473342) is methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is CC[C@@H](C=CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is PBKRXQOHYDVPMC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-9(7-8-10(14)16-5)13-11(15)17-12(2,3)4/h7-9H,6H2,1-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 123473342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).