1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid

C12H21NO4 — CID 154533814

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC1(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-4-5-12(6-7-12)9(14)15/h4-8H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyOUEWSVMLXQSYLA-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.16
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid (PubChem CID 154533814) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
PubChem CID154533814
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC1(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-4-5-12(6-7-12)9(14)15/h4-8H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyOUEWSVMLXQSYLA-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
1-(4-acetamidobutyl)cyclopropane-1-carboxylic acid
CID 153371110
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid (CID 154533814) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is OUEWSVMLXQSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-4-5-12(6-7-12)9(14)15/h4-8H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154533814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).