[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate

C18H27N3O3 — CID 176952833

IUPAC[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC[C@H]2OC(=O)NCCC2CNC2)cc1
InChIInChI=1S/C18H27N3O3/c1-23-15-4-2-13(3-5-15)10-16-17(7-9-20-16)24-18(22)21-8-6-14-11-19-12-14/h2-5,14,16-17,19-20H,6-12H2,1H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyCJTUNJRMDRWBHT-IAGOWNOFSA-N
MW333.43 g/mol
LogP1.30
Rot. Bonds7

About [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate

[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate (PubChem CID 176952833) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
PubChem CID176952833
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC[C@H]2OC(=O)NCCC2CNC2)cc1
InChIInChI=1S/C18H27N3O3/c1-23-15-4-2-13(3-5-15)10-16-17(7-9-20-16)24-18(22)21-8-6-14-11-19-12-14/h2-5,14,16-17,19-20H,6-12H2,1H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyCJTUNJRMDRWBHT-IAGOWNOFSA-N
XLogP1.30
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate
CID 176953035
[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate
CID 176953054
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
CID 176952432
3-[(4-methoxyphenyl)methyl]azetidine
CID 16780470
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 177120641
3-(4-methoxyphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555554
3-(4-methoxyphenyl)-N-(2-piperidin-4-ylethyl)propanamide
CID 60902718
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
4-methoxy-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556793
2-(3-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 55248998
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
2-(4-methoxyphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555109

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate?
The IUPAC name of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate (CID 176952833) is [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate.
What is the SMILES notation for [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate?
The canonical SMILES for [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate is COc1ccc(C[C@H]2NCC[C@H]2OC(=O)NCCC2CNC2)cc1.
What is the InChIKey of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate?
The InChIKey is CJTUNJRMDRWBHT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-15-4-2-13(3-5-15)10-16-17(7-9-20-16)24-18(22)21-8-6-14-11-19-12-14/h2-5,14,16-17,19-20H,6-12H2,1H3,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate?
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate is sourced from PubChem (CID 176952833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).