butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate

C19H23NO6 — CID 118731049

IUPACbutyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate
SMILESC=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C19H23NO6/c1-3-4-10-24-18(22)14-5-7-16(8-6-14)20-19(23)25-11-9-15-12-26-17(21)13(15)2/h5-8,15H,2-4,9-12H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyKRSUXOPBRJANON-HNNXBMFYSA-N
MW361.39 g/mol
LogP3.31
Rot. Bonds8

About butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate

butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate (PubChem CID 118731049) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate
PubChem CID118731049
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namebutyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate
SMILESC=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C19H23NO6/c1-3-4-10-24-18(22)14-5-7-16(8-6-14)20-19(23)25-11-9-15-12-26-17(21)13(15)2/h5-8,15H,2-4,9-12H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyKRSUXOPBRJANON-HNNXBMFYSA-N
XLogP3.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethyl N-(4-iodophenyl)carbamate
CID 118731047
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate?
The IUPAC name of butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate (CID 118731049) is butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate?
The canonical SMILES for butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate is C=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate?
The InChIKey is KRSUXOPBRJANON-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-4-10-24-18(22)14-5-7-16(8-6-14)20-19(23)25-11-9-15-12-26-17(21)13(15)2/h5-8,15H,2-4,9-12H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate?
butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate has a molecular weight of 361.39 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethoxycarbonylamino]benzoate is sourced from PubChem (CID 118731049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).