cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate

C12H17NO3 — CID 71102630

IUPACcyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCC1=CC=CCC1)N1CCC(O)C1
InChIInChI=1S/C12H17NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-2,4,11,14H,3,5-9H2
InChIKeyLDCBOLFNETVWPC-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.47
Rot. Bonds2

About cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate

cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 71102630) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate
PubChem CID71102630
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namecyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCC1=CC=CCC1)N1CCC(O)C1
InChIInChI=1S/C12H17NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-2,4,11,14H,3,5-9H2
InChIKeyLDCBOLFNETVWPC-UHFFFAOYSA-N
XLogP1.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 130626651
5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 69001504
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
CID 178029392
2-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029330
cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
CID 143598872
(3S)-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 173100339
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate (CID 71102630) is cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate is O=C(OCC1=CC=CCC1)N1CCC(O)C1.
What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is LDCBOLFNETVWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-2,4,11,14H,3,5-9H2.
What are the key properties of cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate?
cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71102630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).