methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate

C17H22ClN3O5 — CID 133129286

IUPACmethyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N[C@@H]2COC[C@H]2N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O5/c1-24-16(22)12-8-11(2-3-13(12)18)19-17(23)20-14-9-26-10-15(14)21-4-6-25-7-5-21/h2-3,8,14-15H,4-7,9-10H2,1H3,(H2,19,20,23)/t14-,15-/m1/s1
InChIKeyPLTPLSYETNBHSG-HUUCEWRRSA-N
MW383.83 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate

methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate (PubChem CID 133129286) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate
PubChem CID133129286
Molecular FormulaC17H22ClN3O5
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Namemethyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N[C@@H]2COC[C@H]2N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O5/c1-24-16(22)12-8-11(2-3-13(12)18)19-17(23)20-14-9-26-10-15(14)21-4-6-25-7-5-21/h2-3,8,14-15H,4-7,9-10H2,1H3,(H2,19,20,23)/t14-,15-/m1/s1
InChIKeyPLTPLSYETNBHSG-HUUCEWRRSA-N
XLogP1.35
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-naphthalen-2-yl-3-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]urea
CID 133138704
methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate
CID 72845264
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
methyl 2-chloro-5-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 92672400
1-[3-(difluoromethoxy)phenyl]-3-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]urea
CID 133129107
methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 118788746
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239543
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
methyl 5-[(1-acetylpiperidine-4-carbonyl)amino]-2-chlorobenzoate
CID 34160565
methyl 5-[(2,6-dichlorobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 2809863

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate (CID 133129286) is methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate is COC(=O)c1cc(NC(=O)N[C@@H]2COC[C@H]2N2CCOCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate?
The InChIKey is PLTPLSYETNBHSG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22ClN3O5/c1-24-16(22)12-8-11(2-3-13(12)18)19-17(23)20-14-9-26-10-15(14)21-4-6-25-7-5-21/h2-3,8,14-15H,4-7,9-10H2,1H3,(H2,19,20,23)/t14-,15-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate?
methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate has a molecular weight of 383.83 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(3S,4S)-4-morpholin-4-yloxolan-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 133129286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).