methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate

C16H27NO4 — CID 59287267

IUPACmethyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate
SMILESC=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-7-8-9-11-10-12(11)21-15(19)17-13(14(18)20-5)16(2,3)4/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-,13-/m1/s1
InChIKeyXICWIJTZJWEJFY-JHJVBQTASA-N
MW297.40 g/mol
LogP3.05
Rot. Bonds7

About methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate

methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate (PubChem CID 59287267) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate
PubChem CID59287267
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate
SMILESC=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-7-8-9-11-10-12(11)21-15(19)17-13(14(18)20-5)16(2,3)4/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-,13-/m1/s1
InChIKeyXICWIJTZJWEJFY-JHJVBQTASA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate (CID 59287267) is methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate is C=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate?
The InChIKey is XICWIJTZJWEJFY-JHJVBQTASA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-7-8-9-11-10-12(11)21-15(19)17-13(14(18)20-5)16(2,3)4/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-,13-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate?
methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate has a molecular weight of 297.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoate is sourced from PubChem (CID 59287267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).