1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid

C16H30N2O3 — CID 115444699

IUPAC1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
SMILESCCCN(C(=O)NCC1(C(=O)O)CCCCCC1)C(C)C
InChIInChI=1S/C16H30N2O3/c1-4-11-18(13(2)3)15(21)17-12-16(14(19)20)9-7-5-6-8-10-16/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyGYBMPWVMSPUGDJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.24
Rot. Bonds6

About 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid

1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444699) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444699
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
SMILESCCCN(C(=O)NCC1(C(=O)O)CCCCCC1)C(C)C
InChIInChI=1S/C16H30N2O3/c1-4-11-18(13(2)3)15(21)17-12-16(14(19)20)9-7-5-6-8-10-16/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyGYBMPWVMSPUGDJ-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-[(4,4-Dimethylcyclohexyl)carbamoylamino]-2-fluorooctanoic acid
CID 44131757
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 80141583
2-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 80145540
2-(3,3,3-Trifluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 80150636
2-(2,2,2-Trifluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 80151164
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 80151862
2-(4,4,4-Trifluorobutan-2-ylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 105945120
2-(2,2-Difluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 113303897
1-[(2-Fluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 114267069
2-(3-Fluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 114267091
1-[[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436847
1-[(2,2,2-Trifluoroethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444680

Frequently Asked Questions

What is the IUPAC name of 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid (CID 115444699) is 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid is CCCN(C(=O)NCC1(C(=O)O)CCCCCC1)C(C)C.
What is the InChIKey of 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is GYBMPWVMSPUGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-11-18(13(2)3)15(21)17-12-16(14(19)20)9-7-5-6-8-10-16/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).