2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid

C15H27NO2 — CID 65497815

IUPAC2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid
SMILESCC(C)C1CCCN(CC2(CC(=O)O)CC2)CC1
InChIInChI=1S/C15H27NO2/c1-12(2)13-4-3-8-16(9-5-13)11-15(6-7-15)10-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyIIMMQLRCPBCYIM-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.00
Rot. Bonds5

About 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid

2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid (PubChem CID 65497815) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid
PubChem CID65497815
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid
SMILESCC(C)C1CCCN(CC2(CC(=O)O)CC2)CC1
InChIInChI=1S/C15H27NO2/c1-12(2)13-4-3-8-16(9-5-13)11-15(6-7-15)10-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyIIMMQLRCPBCYIM-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-tert-butylazepan-1-yl)methyl]cyclopropyl]acetic acid
CID 65498029
2-[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498439
2-[1-[(3-methoxypiperidin-1-yl)methyl]cyclopropyl]acetic acid
CID 102968613
2-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498651
[1-[(4-propan-2-ylpiperidin-1-yl)methyl]cyclopropyl]methanamine
CID 103497578
2-[1-[(4-propan-2-ylazepane-1-carbonyl)amino]cyclobutyl]acetic acid
CID 79842703
3-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]butanoic acid
CID 81046821
2-[1-(morpholin-4-ylmethyl)cyclobutyl]acetic acid
CID 81167706
2-[1-[(3-ethylazetidin-1-yl)methyl]cyclohexyl]acetic acid
CID 79695582
2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid
CID 64529282
2-(1-hydroxy-3-propan-2-ylcyclohexyl)acetic acid
CID 83908321
2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid
CID 103540468

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid (CID 65497815) is 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid is CC(C)C1CCCN(CC2(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid?
The InChIKey is IIMMQLRCPBCYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(2)13-4-3-8-16(9-5-13)11-15(6-7-15)10-14(17)18/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid?
2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid has a molecular weight of 253.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65497815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).