3-propyl-1,4-oxazepane-3-carboxylic acid

C9H17NO3 — CID 105442568

IUPAC3-propyl-1,4-oxazepane-3-carboxylic acid
SMILESCCCC1(C(=O)O)COCCCN1
InChIInChI=1S/C9H17NO3/c1-2-4-9(8(11)12)7-13-6-3-5-10-9/h10H,2-7H2,1H3,(H,11,12)
InChIKeySJSAYTARTGPLGU-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds3

About 3-propyl-1,4-oxazepane-3-carboxylic acid

3-propyl-1,4-oxazepane-3-carboxylic acid (PubChem CID 105442568) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-propyl-1,4-oxazepane-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1,4-oxazepane-3-carboxylic acid
PubChem CID105442568
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-propyl-1,4-oxazepane-3-carboxylic acid
SMILESCCCC1(C(=O)O)COCCCN1
InChIInChI=1S/C9H17NO3/c1-2-4-9(8(11)12)7-13-6-3-5-10-9/h10H,2-7H2,1H3,(H,11,12)
InChIKeySJSAYTARTGPLGU-UHFFFAOYSA-N
XLogP0.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-propylpiperidine-2-carboxylic acid
CID 101384273
3-(3-methylbutyl)morpholine-3-carboxylic acid
CID 105453567
1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106974817
methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate
CID 105466761
3-tert-butyl-1,4-oxazepane-3-carboxylic acid
CID 105453564
3-methyl-4-[(2-propylpyrrolidine-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 106975421
2-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454936
1-(2-propylpyrrolidin-2-yl)octan-1-one
CID 106976688
(3-methyl-1,4-oxazepan-3-yl)methanol;hydrochloride
CID 170911656
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
N-[1-(hydroxymethyl)cyclohexyl]-2-propylpyrrolidine-2-carboxamide
CID 106975117
N-[(2-methyloxolan-2-yl)methyl]-2-propylpyrrolidine-2-carboxamide
CID 106975500

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1,4-oxazepane-3-carboxylic acid?
The IUPAC name of 3-propyl-1,4-oxazepane-3-carboxylic acid (CID 105442568) is 3-propyl-1,4-oxazepane-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1,4-oxazepane-3-carboxylic acid?
The canonical SMILES for 3-propyl-1,4-oxazepane-3-carboxylic acid is CCCC1(C(=O)O)COCCCN1.
What is the InChIKey of 3-propyl-1,4-oxazepane-3-carboxylic acid?
The InChIKey is SJSAYTARTGPLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-4-9(8(11)12)7-13-6-3-5-10-9/h10H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-propyl-1,4-oxazepane-3-carboxylic acid?
3-propyl-1,4-oxazepane-3-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1,4-oxazepane-3-carboxylic acid is sourced from PubChem (CID 105442568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).