1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid

C15H26N2O4 — CID 61202972

IUPAC1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCN(C(=O)NC1(C(=O)O)CCCCCC1)C1CCOCC1
InChIInChI=1S/C15H26N2O4/c1-17(12-6-10-21-11-7-12)14(20)16-15(13(18)19)8-4-2-3-5-9-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeySEMGOHHORWTVEV-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.98
Rot. Bonds3

About 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid

1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 61202972) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID61202972
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCN(C(=O)NC1(C(=O)O)CCCCCC1)C1CCOCC1
InChIInChI=1S/C15H26N2O4/c1-17(12-6-10-21-11-7-12)14(20)16-15(13(18)19)8-4-2-3-5-9-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeySEMGOHHORWTVEV-UHFFFAOYSA-N
XLogP1.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclohexyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292782
4-[[cyclopropyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292842
3-[[methyl(oxan-4-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893257
4-[[methyl(oxolan-3-yl)carbamoyl]amino]oxane-4-carboxylic acid
CID 82742829
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115292903
1-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 62547368
1-[[cyclohexylmethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61443760
1-[[cyclohexylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61443714
1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451281
1-[[methyl(propyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61196038
1-[(3-methyloxane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114240909
3-[methyl(oxan-4-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654981

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid (CID 61202972) is 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid is CN(C(=O)NC1(C(=O)O)CCCCCC1)C1CCOCC1.
What is the InChIKey of 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is SEMGOHHORWTVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-17(12-6-10-21-11-7-12)14(20)16-15(13(18)19)8-4-2-3-5-9-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(oxan-4-yl)carbamoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61202972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).