(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

About (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23895277) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	23895277
Molecular Formula	C22H34N2O6
Molecular Weight	422.52 g/mol
Exact Mass	422.24
IUPAC Name	(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(CCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3
InChI	InChI=1S/C22H34N2O6/c1-4-7-12-23(11-5-2)19(27)17-22-10-9-21(6-3,30-22)16(20(28)29)15(22)18(26)24(17)13-8-14-25/h5,15-17,25H,2,4,6-14H2,1,3H3,(H,28,29)/t15-,16+,17?,21-,22?/m0/s1
InChIKey	ZXPDZPWKDXMMRK-MFMYMZDFSA-N
XLogP	1.42
TPSA	107.38 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23895277) is (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3.

What is the InChIKey of (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is ZXPDZPWKDXMMRK-MFMYMZDFSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-4-7-12-23(11-5-2)19(27)17-22-10-9-21(6-3,30-22)16(20(28)29)15(22)18(26)24(17)13-8-14-25/h5,15-17,25H,2,4,6-14H2,1,3H3,(H,28,29)/t15-,16+,17?,21-,22?/m0/s1.

What are the key properties of (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 1.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23895277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).