1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid

C12H21NO4 — CID 103439539

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
SMILESCCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-5-8-13(10(16)17-11(2,3)4)12(6-7-12)9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKeyWCLQTRZOVPRIHR-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid (PubChem CID 103439539) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
PubChem CID103439539
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
SMILESCCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-5-8-13(10(16)17-11(2,3)4)12(6-7-12)9(14)15/h5-8H2,1-4H3,(H,14,15)
InChIKeyWCLQTRZOVPRIHR-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
CID 103777957
4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid
CID 65074907
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxycyclopentane-1-carboxylic acid
CID 69042568
3-ethyl-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 64514983
1-[acetyl(propyl)amino]cycloheptane-1-carboxylic acid
CID 63704010
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
tert-butyl N-ethyl-N-[1-(hydroxymethyl)cyclobutyl]carbamate
CID 171784493
5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 103828221
1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylcyclopentane-1-carboxylic acid
CID 64515227
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
tert-butyl N-[1-(2-aminoethyl)cyclopropyl]-N-ethylcarbamate
CID 84692072
1-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]cyclopropane-1-carboxylic acid
CID 84813407

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid (CID 103439539) is 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid is CCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid?
The InChIKey is WCLQTRZOVPRIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-8-13(10(16)17-11(2,3)4)12(6-7-12)9(14)15/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103439539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).