methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate

C17H27NO3 — CID 135001358

IUPACmethyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H27NO3/c1-12(16(20)21-5)18-15(19)11-8-13-6-9-14(10-7-13)17(2,3)4/h6,8,11-12,14H,7,9-10H2,1-5H3,(H,18,19)/b11-8+
InChIKeyRBPINDBJWYBFAQ-DHZHZOJOSA-N
MW293.41 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate

methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate (PubChem CID 135001358) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate
PubChem CID135001358
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H27NO3/c1-12(16(20)21-5)18-15(19)11-8-13-6-9-14(10-7-13)17(2,3)4/h6,8,11-12,14H,7,9-10H2,1-5H3,(H,18,19)/b11-8+
InChIKeyRBPINDBJWYBFAQ-DHZHZOJOSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate (CID 135001358) is methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate is COC(=O)C(C)NC(=O)/C=C/C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is RBPINDBJWYBFAQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(16(20)21-5)18-15(19)11-8-13-6-9-14(10-7-13)17(2,3)4/h6,8,11-12,14H,7,9-10H2,1-5H3,(H,18,19)/b11-8+.
What are the key properties of methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate?
methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 293.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 135001358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).