cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid

C14H24N2O3 — CID 114093363

IUPACcis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC1CN(C)CCCN1C(=O)[C@@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-10-9-15(2)7-4-8-16(10)13(17)11-5-3-6-12(11)14(18)19/h10-12H,3-9H2,1-2H3,(H,18,19)/t10?,11-,12+/m1/s1
InChIKeyKIOPCTVVSHFCIG-SAIIYOCFSA-N
MW268.36 g/mol
LogP1.04
Rot. Bonds2

About cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 114093363) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID114093363
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namecis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC1CN(C)CCCN1C(=O)[C@@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-10-9-15(2)7-4-8-16(10)13(17)11-5-3-6-12(11)14(18)19/h10-12H,3-9H2,1-2H3,(H,18,19)/t10?,11-,12+/m1/s1
InChIKeyKIOPCTVVSHFCIG-SAIIYOCFSA-N
XLogP1.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid (CID 114093363) is cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid is CC1CN(C)CCCN1C(=O)[C@@H]1CCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is KIOPCTVVSHFCIG-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-10-9-15(2)7-4-8-16(10)13(17)11-5-3-6-12(11)14(18)19/h10-12H,3-9H2,1-2H3,(H,18,19)/t10?,11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2,4-dimethyl-1,4-diazepane-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114093363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).