methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

C16H29NO4 — CID 135065639

IUPACmethyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESC=C(C(=O)OC)[C@H](CCCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-8-9-10-11-13(12(2)14(18)20-6)17-15(19)21-16(3,4)5/h13H,2,7-11H2,1,3-6H3,(H,17,19)/t13-/m0/s1
InChIKeyJJCOSNDUEDCFFY-ZDUSSCGKSA-N
MW299.41 g/mol
LogP3.58
Rot. Bonds8

About methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (PubChem CID 135065639) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.

Molecular Properties

Compound Namemethyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
PubChem CID135065639
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namemethyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESC=C(C(=O)OC)[C@H](CCCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-8-9-10-11-13(12(2)14(18)20-6)17-15(19)21-16(3,4)5/h13H,2,7-11H2,1,3-6H3,(H,17,19)/t13-/m0/s1
InChIKeyJJCOSNDUEDCFFY-ZDUSSCGKSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135064726
ethyl 2-[(R)-cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 135064728
Ethyl 2-methylidene-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138968296
1-O-ethyl 7-O-methyl (5R)-2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 10496590
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxocyclohexen-1-yl)butanoate
CID 10710157
methyl (2Z,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(tributylstannylmethylidene)hexanoate
CID 177553369
Dimethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1,2-dicarboxylate
CID 54388831
methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 57254965
Methyl 3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 76499893
methyl (3R,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 141575167
Methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 152278825
methyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 153603489

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The IUPAC name of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (CID 135065639) is methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.
What is the SMILES notation for methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The canonical SMILES for methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is C=C(C(=O)OC)[C@H](CCCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The InChIKey is JJCOSNDUEDCFFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-8-9-10-11-13(12(2)14(18)20-6)17-15(19)21-16(3,4)5/h13H,2,7-11H2,1,3-6H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate has a molecular weight of 299.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is sourced from PubChem (CID 135065639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).