2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide

C19H29ClN2O5 — CID 89173299

IUPAC2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)NC(=O)CCl)CO2
InChIInChI=1S/C19H29ClN2O5/c1-11(2)5-6-13-18(3,27-13)16-15(25-4)12(7-8-19(16)10-26-19)21-17(24)22-14(23)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H2,21,22,23,24)/t12-,13-,15-,16-,18?,19+/m1/s1
InChIKeyTVJHLQPZVMPXGB-DWYAXKQASA-N
MW400.90 g/mol
LogP2.13
Rot. Bonds6

About 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide

2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide (PubChem CID 89173299) has the molecular formula C19H29ClN2O5 and a molecular weight of 400.90 g/mol. Its IUPAC name is 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide
PubChem CID89173299
Molecular FormulaC19H29ClN2O5
Molecular Weight400.90 g/mol
Exact Mass400.18
IUPAC Name2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)NC(=O)CCl)CO2
InChIInChI=1S/C19H29ClN2O5/c1-11(2)5-6-13-18(3,27-13)16-15(25-4)12(7-8-19(16)10-26-19)21-17(24)22-14(23)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H2,21,22,23,24)/t12-,13-,15-,16-,18?,19+/m1/s1
InChIKeyTVJHLQPZVMPXGB-DWYAXKQASA-N
XLogP2.13
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide?
The IUPAC name of 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide (CID 89173299) is 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide?
The canonical SMILES for 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide is CO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1NC(=O)NC(=O)CCl)CO2.
What is the InChIKey of 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide?
The InChIKey is TVJHLQPZVMPXGB-DWYAXKQASA-N. The full InChI is InChI=1S/C19H29ClN2O5/c1-11(2)5-6-13-18(3,27-13)16-15(25-4)12(7-8-19(16)10-26-19)21-17(24)22-14(23)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H2,21,22,23,24)/t12-,13-,15-,16-,18?,19+/m1/s1.
What are the key properties of 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide?
2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide has a molecular weight of 400.90 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl]acetamide is sourced from PubChem (CID 89173299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).