methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

C19H25ClN2O4 — CID 130195916

IUPACmethyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1C(=O)NC[C@@H]1c1ccc(Cl)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H25ClN2O4/c1-25-11-16-15(10-21-18(16)23)14-4-3-13(20)9-17(14)22-7-5-12(6-8-22)19(24)26-2/h3-4,9,12,15-16H,5-8,10-11H2,1-2H3,(H,21,23)/t15-,16-/m1/s1
InChIKeyLXZAOPNOHBDRNP-HZPDHXFCSA-N
MW380.87 g/mol
LogP2.21
Rot. Bonds5

About methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 130195916) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
PubChem CID130195916
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Namemethyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1C(=O)NC[C@@H]1c1ccc(Cl)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H25ClN2O4/c1-25-11-16-15(10-21-18(16)23)14-4-3-13(20)9-17(14)22-7-5-12(6-8-22)19(24)26-2/h3-4,9,12,15-16H,5-8,10-11H2,1-2H3,(H,21,23)/t15-,16-/m1/s1
InChIKeyLXZAOPNOHBDRNP-HZPDHXFCSA-N
XLogP2.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195726
methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate
CID 118550962
tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate
CID 130187304
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
methyl 7-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903361
methyl 1-[5-fluoro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 130187206
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
methyl 1-(2,6-dichloro-4-pyridinyl)piperidine-4-carboxylate
CID 87174001
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (CID 130195916) is methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is COC[C@H]1C(=O)NC[C@@H]1c1ccc(Cl)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is LXZAOPNOHBDRNP-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-25-11-16-15(10-21-18(16)23)14-4-3-13(20)9-17(14)22-7-5-12(6-8-22)19(24)26-2/h3-4,9,12,15-16H,5-8,10-11H2,1-2H3,(H,21,23)/t15-,16-/m1/s1.
What are the key properties of methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 380.87 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130195916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).