4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid

C15H28N2O4 — CID 65074907

IUPAC4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C15H28N2O4/c1-6-17(13(20)21-14(2,3)4)15(12(18)19)8-7-10-16(5)11-9-15/h6-11H2,1-5H3,(H,18,19)
InChIKeyVMBGIWUCXKNGIA-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.18
Rot. Bonds3

About 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid

4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid (PubChem CID 65074907) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid
PubChem CID65074907
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C15H28N2O4/c1-6-17(13(20)21-14(2,3)4)15(12(18)19)8-7-10-16(5)11-9-15/h6-11H2,1-5H3,(H,18,19)
InChIKeyVMBGIWUCXKNGIA-UHFFFAOYSA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 64514983
1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
CID 103439539
tert-butyl N-ethyl-N-[1-(hydroxymethyl)cyclobutyl]carbamate
CID 171784493
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxycyclopentane-1-carboxylic acid
CID 69042568
5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 103828221
3-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 165469281
3-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-1-methylpiperidine-3-carboxylic acid
CID 103821509
tert-butyl N-[1-(2-aminoethyl)cyclopropyl]-N-ethylcarbamate
CID 84692072
tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate
CID 84806018
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64753944

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid?
The IUPAC name of 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid (CID 65074907) is 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid?
The canonical SMILES for 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid is CCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCCN(C)CC1.
What is the InChIKey of 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid?
The InChIKey is VMBGIWUCXKNGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-6-17(13(20)21-14(2,3)4)15(12(18)19)8-7-10-16(5)11-9-15/h6-11H2,1-5H3,(H,18,19).
What are the key properties of 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid?
4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid is sourced from PubChem (CID 65074907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).