methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate

C14H25NO3 — CID 103262928

IUPACmethyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
SMILESCCC(=CCNC1CCCCCC1O)C(=O)OC
InChIInChI=1S/C14H25NO3/c1-3-11(14(17)18-2)9-10-15-12-7-5-4-6-8-13(12)16/h9,12-13,15-16H,3-8,10H2,1-2H3
InChIKeyIBRMVLFWVNZCNX-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate

methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate (PubChem CID 103262928) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
PubChem CID103262928
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namemethyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
SMILESCCC(=CCNC1CCCCCC1O)C(=O)OC
InChIInChI=1S/C14H25NO3/c1-3-11(14(17)18-2)9-10-15-12-7-5-4-6-8-13(12)16/h9,12-13,15-16H,3-8,10H2,1-2H3
InChIKeyIBRMVLFWVNZCNX-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169
4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
CID 103262912
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
methyl 4-[(3,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
CID 103259386
2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
CID 103235504
methyl 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoate
CID 77100982
methyl 4-(cycloheptylmethoxy)-2-ethylbut-2-enoate
CID 114247893
methyl 4-[cyclohexyl(ethyl)amino]-2-ethylbut-2-enoate
CID 77101295
cis-(1R,2S)-2-(ethylamino)cyclohexan-1-ol
CID 28660465
trans-(1S,2S)-2-(ethylamino)cyclohexan-1-ol
CID 28660461
methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate
CID 103250054

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate (CID 103262928) is methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate is CCC(=CCNC1CCCCCC1O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate?
The InChIKey is IBRMVLFWVNZCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-11(14(17)18-2)9-10-15-12-7-5-4-6-8-13(12)16/h9,12-13,15-16H,3-8,10H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate?
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate is sourced from PubChem (CID 103262928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).