(4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid

C8H16N2O4 — CID 139592610

IUPAC(4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CO)CN1CO
InChIInChI=1S/C8H16N2O4/c11-5-9-3-1-2-7(8(13)14)10(4-9)6-12/h7,11-12H,1-6H2,(H,13,14)/t7-/m0/s1
InChIKeyIEJLLNAMENXAHR-ZETCQYMHSA-N
MW204.23 g/mol
LogP-1.31
Rot. Bonds3

About (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid

(4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid (PubChem CID 139592610) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid
PubChem CID139592610
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CO)CN1CO
InChIInChI=1S/C8H16N2O4/c11-5-9-3-1-2-7(8(13)14)10(4-9)6-12/h7,11-12H,1-6H2,(H,13,14)/t7-/m0/s1
InChIKeyIEJLLNAMENXAHR-ZETCQYMHSA-N
XLogP-1.31
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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1-oxidopyrrolidine-2-carboxylic acid
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(2S)-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 34180665
(2S)-1-(2-deuterioethyl)pyrrolidine-2-carboxylic acid
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(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
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1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid?
The IUPAC name of (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid (CID 139592610) is (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid.
What is the SMILES notation for (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid?
The canonical SMILES for (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid is O=C(O)[C@@H]1CCCN(CO)CN1CO.
What is the InChIKey of (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid?
The InChIKey is IEJLLNAMENXAHR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O4/c11-5-9-3-1-2-7(8(13)14)10(4-9)6-12/h7,11-12H,1-6H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid?
(4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of -1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,3-bis(hydroxymethyl)-1,3-diazepane-4-carboxylic acid is sourced from PubChem (CID 139592610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).