prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781312) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23781312
Molecular Formula	C27H33N5O6
Molecular Weight	523.59 g/mol
Exact Mass	523.24
IUPAC Name	prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@H]1O3
InChI	InChI=1S/C27H33N5O6/c1-4-13-30(16-31-19-10-8-7-9-18(19)28-29-31)25(35)23-27-12-11-20(38-27)21(26(36)37-14-5-2)22(27)24(34)32(23)17(6-3)15-33/h4-5,7-10,17,20-23,33H,1-2,6,11-16H2,3H3/t17?,20-,21+,22+,23?,27?/m1/s1
InChIKey	BKQKUQLOFWTPSV-FNSBSVARSA-N
XLogP	1.28
TPSA	127.09 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781312) is prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@H]1O3.

What is the InChIKey of prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is BKQKUQLOFWTPSV-FNSBSVARSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-4-13-30(16-31-19-10-8-7-9-18(19)28-29-31)25(35)23-27-12-11-20(38-27)21(26(36)37-14-5-2)22(27)24(34)32(23)17(6-3)15-33/h4-5,7-10,17,20-23,33H,1-2,6,11-16H2,3H3/t17?,20-,21+,22+,23?,27?/m1/s1.

What are the key properties of prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).