benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate

C15H21NO4 — CID 68745520

IUPACbenzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C(O)CCO
InChIInChI=1S/C15H21NO4/c17-10-8-14(18)13-7-4-9-16(13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17-18H,4,7-11H2
InChIKeyCTSCHWMOWXFJCJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds5

About benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate

benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate (PubChem CID 68745520) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
PubChem CID68745520
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C(O)CCO
InChIInChI=1S/C15H21NO4/c17-10-8-14(18)13-7-4-9-16(13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17-18H,4,7-11H2
InChIKeyCTSCHWMOWXFJCJ-UHFFFAOYSA-N
XLogP1.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-[(1S)-1-(ethylamino)-3-hydroxypropyl]piperidine-1-carboxylate
CID 97177443
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 58697625
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate (CID 68745520) is benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1C(O)CCO.
What is the InChIKey of benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate?
The InChIKey is CTSCHWMOWXFJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-10-8-14(18)13-7-4-9-16(13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,17-18H,4,7-11H2.
What are the key properties of benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate?
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68745520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).