(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate

C16H23NO3S — CID 167251366

IUPAC(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate
SMILESCc1cccc(COC(=O)N2CCC(SCCCO)C2)c1
InChIInChI=1S/C16H23NO3S/c1-13-4-2-5-14(10-13)12-20-16(19)17-7-6-15(11-17)21-9-3-8-18/h2,4-5,10,15,18H,3,6-9,11-12H2,1H3
InChIKeyKHGGWNKRZAMNJJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.82
Rot. Bonds6

About (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate

(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate (PubChem CID 167251366) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate
PubChem CID167251366
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate
SMILESCc1cccc(COC(=O)N2CCC(SCCCO)C2)c1
InChIInChI=1S/C16H23NO3S/c1-13-4-2-5-14(10-13)12-20-16(19)17-7-6-15(11-17)21-9-3-8-18/h2,4-5,10,15,18H,3,6-9,11-12H2,1H3
InChIKeyKHGGWNKRZAMNJJ-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate
CID 167470382
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59705396
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate (CID 167251366) is (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate is Cc1cccc(COC(=O)N2CCC(SCCCO)C2)c1.
What is the InChIKey of (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate?
The InChIKey is KHGGWNKRZAMNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-4-2-5-14(10-13)12-20-16(19)17-7-6-15(11-17)21-9-3-8-18/h2,4-5,10,15,18H,3,6-9,11-12H2,1H3.
What are the key properties of (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate?
(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167251366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).