1-(butan-2-ylamino)cycloheptane-1-carboxylic acid

C12H23NO2 — CID 61024147

IUPAC1-(butan-2-ylamino)cycloheptane-1-carboxylic acid
SMILESCCC(C)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H23NO2/c1-3-10(2)13-12(11(14)15)8-6-4-5-7-9-12/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyZNAHRLTWTIXVON-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.55
Rot. Bonds4

About 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid

1-(butan-2-ylamino)cycloheptane-1-carboxylic acid (PubChem CID 61024147) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(butan-2-ylamino)cycloheptane-1-carboxylic acid
PubChem CID61024147
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(butan-2-ylamino)cycloheptane-1-carboxylic acid
SMILESCCC(C)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H23NO2/c1-3-10(2)13-12(11(14)15)8-6-4-5-7-9-12/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyZNAHRLTWTIXVON-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(butan-2-ylamino)cyclohexane-1-carboxylic acid
CID 61024667
1-(butan-2-ylamino)cyclododecane-1-carboxylic acid
CID 61024396
1-(butan-2-ylamino)cycloheptane-1-carboxamide
CID 61023374
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
1-(4-methylpentan-2-ylamino)cyclopentane-1-carboxylic acid
CID 114988020
4-(butan-2-ylamino)-1-(dimethylcarbamoyl)piperidine-4-carboxylic acid
CID 83265484
1-(butan-2-ylamino)-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 61024663
1-[(1-amino-1-oxopropan-2-yl)amino]cyclooctane-1-carboxylic acid
CID 114991633
1-[(1-amino-1-oxopropan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 82238350
1-[[(2R)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 152629201
1-(butan-2-ylamino)-3-methoxycyclobutane-1-carboxylic acid
CID 106822706
1-benzyl-4-(butan-2-ylamino)piperidine-4-carboxylic acid
CID 61024423

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid (CID 61024147) is 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid is CCC(C)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid?
The InChIKey is ZNAHRLTWTIXVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-10(2)13-12(11(14)15)8-6-4-5-7-9-12/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid?
1-(butan-2-ylamino)cycloheptane-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61024147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).