methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate

C29H45NO4Sn — CID 11801553

IUPACmethyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate
SMILESCCCC[Sn](/C=C1/[C@H](CC(=O)OC)CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]12)(CCCC)CCCC
InChIInChI=1S/C17H18NO4.3C4H9.Sn/c1-11-13(8-14(19)21-2)9-18-15(11)16(17(18)20)22-10-12-6-4-3-5-7-12;3*1-3-4-2;/h1,3-7,13,15-16H,8-10H2,2H3;3*1,3-4H2,2H3;/t13-,15-,16+;;;;/m1..../s1
InChIKeyCQPNUHLIDDMVGX-DVIOWFEOSA-N
MW590.39 g/mol
LogP6.29
Rot. Bonds15

About methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate

methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate (PubChem CID 11801553) has the molecular formula C29H45NO4Sn and a molecular weight of 590.39 g/mol. Its IUPAC name is methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate
PubChem CID11801553
Molecular FormulaC29H45NO4Sn
Molecular Weight590.39 g/mol
Exact Mass591.24
IUPAC Namemethyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate
SMILESCCCC[Sn](/C=C1/[C@H](CC(=O)OC)CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]12)(CCCC)CCCC
InChIInChI=1S/C17H18NO4.3C4H9.Sn/c1-11-13(8-14(19)21-2)9-18-15(11)16(17(18)20)22-10-12-6-4-3-5-7-12;3*1-3-4-2;/h1,3-7,13,15-16H,8-10H2,2H3;3*1,3-4H2,2H3;/t13-,15-,16+;;;;/m1..../s1
InChIKeyCQPNUHLIDDMVGX-DVIOWFEOSA-N
XLogP6.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.39
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate 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 methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate (CID 11801553) is methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate is CCCC[Sn](/C=C1/[C@H](CC(=O)OC)CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]12)(CCCC)CCCC.
What is the InChIKey of methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate?
The InChIKey is CQPNUHLIDDMVGX-DVIOWFEOSA-N. The full InChI is InChI=1S/C17H18NO4.3C4H9.Sn/c1-11-13(8-14(19)21-2)9-18-15(11)16(17(18)20)22-10-12-6-4-3-5-7-12;3*1-3-4-2;/h1,3-7,13,15-16H,8-10H2,2H3;3*1,3-4H2,2H3;/t13-,15-,16+;;;;/m1..../s1.
What are the key properties of methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate?
methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate has a molecular weight of 590.39 g/mol, XLogP of 6.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4Z,5R,6S)-7-oxo-6-phenylmethoxy-4-(tributylstannylmethylidene)-1-azabicyclo[3.2.0]heptan-3-yl]acetate is sourced from PubChem (CID 11801553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).