tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate

C17H24ClNO3 — CID 124562461

IUPACtert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](c2ccc(Cl)c(C)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO3/c1-11-8-12(6-7-14(11)18)13-9-15(21-5)19(10-13)16(20)22-17(2,3)4/h6-8,13,15H,9-10H2,1-5H3/t13-,15+/m1/s1
InChIKeyFLYSLZZZQYVZAM-HIFRSBDPSA-N
MW325.84 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate (PubChem CID 124562461) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate
PubChem CID124562461
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](c2ccc(Cl)c(C)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO3/c1-11-8-12(6-7-14(11)18)13-9-15(21-5)19(10-13)16(20)22-17(2,3)4/h6-8,13,15H,9-10H2,1-5H3/t13-,15+/m1/s1
InChIKeyFLYSLZZZQYVZAM-HIFRSBDPSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68803265
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate (CID 124562461) is tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate is CO[C@H]1C[C@@H](c2ccc(Cl)c(C)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate?
The InChIKey is FLYSLZZZQYVZAM-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-11-8-12(6-7-14(11)18)13-9-15(21-5)19(10-13)16(20)22-17(2,3)4/h6-8,13,15H,9-10H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 124562461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).