2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate

C15H27NO4 — CID 68733385

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
SMILESCC(C)(C)OC(=O)NCCOC(=O)C1CCCCCC1
InChIInChI=1S/C15H27NO4/c1-15(2,3)20-14(18)16-10-11-19-13(17)12-8-6-4-5-7-9-12/h12H,4-11H2,1-3H3,(H,16,18)
InChIKeySBEQSKJVYMYONE-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.02
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate (PubChem CID 68733385) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
PubChem CID68733385
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
SMILESCC(C)(C)OC(=O)NCCOC(=O)C1CCCCCC1
InChIInChI=1S/C15H27NO4/c1-15(2,3)20-14(18)16-10-11-19-13(17)12-8-6-4-5-7-9-12/h12H,4-11H2,1-3H3,(H,16,18)
InChIKeySBEQSKJVYMYONE-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-cyclobutyl-3-oxopropyl)carbamate
CID 66787499
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl N-[5-[2-[2-[5-(cyclohexanecarbonylamino)pentoxy]ethoxy]ethoxy]pentyl]carbamate
CID 142616129
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl cyclobutanecarboxylate
CID 142779720
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
CID 67966979
tert-butyl N-[3-[3-(cyclohexanecarbonylamino)propylamino]-3-oxopropyl]carbamate
CID 108921552
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl cyclohexanecarboxylate
CID 121403038

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate (CID 68733385) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate is CC(C)(C)OC(=O)NCCOC(=O)C1CCCCCC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate?
The InChIKey is SBEQSKJVYMYONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-15(2,3)20-14(18)16-10-11-19-13(17)12-8-6-4-5-7-9-12/h12H,4-11H2,1-3H3,(H,16,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate has a molecular weight of 285.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate is sourced from PubChem (CID 68733385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).