[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate

C18H27N3O5 — CID 177120641

IUPAC[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NC[C@@H]2CNC[C@@H]2O)cc1
InChIInChI=1S/C18H27N3O5/c1-25-13-4-2-11(3-5-13)6-14-17(16(23)10-20-14)26-18(24)21-8-12-7-19-9-15(12)22/h2-5,12,14-17,19-20,22-23H,6-10H2,1H3,(H,21,24)/t12-,14+,15-,16-,17-/m0/s1
InChIKeyHFAJULADZFOQPL-OBCVZTRHSA-N
MW365.43 g/mol
LogP-0.75
Rot. Bonds6

About [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate

[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate (PubChem CID 177120641) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
PubChem CID177120641
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NC[C@@H]2CNC[C@@H]2O)cc1
InChIInChI=1S/C18H27N3O5/c1-25-13-4-2-11(3-5-13)6-14-17(16(23)10-20-14)26-18(24)21-8-12-7-19-9-15(12)22/h2-5,12,14-17,19-20,22-23H,6-10H2,1H3,(H,21,24)/t12-,14+,15-,16-,17-/m0/s1
InChIKeyHFAJULADZFOQPL-OBCVZTRHSA-N
XLogP-0.75
TPSA112.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
CID 176952768
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
CID 176952432
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 120947870
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952974
4-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962307
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 176952765
N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]-4-(4-methoxyphenoxy)benzenesulfonamide
CID 167845301
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,5-dimethoxybenzamide
CID 120946857
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 120946639

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate (CID 177120641) is [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate is COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NC[C@@H]2CNC[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The InChIKey is HFAJULADZFOQPL-OBCVZTRHSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-25-13-4-2-11(3-5-13)6-14-17(16(23)10-20-14)26-18(24)21-8-12-7-19-9-15(12)22/h2-5,12,14-17,19-20,22-23H,6-10H2,1H3,(H,21,24)/t12-,14+,15-,16-,17-/m0/s1.
What are the key properties of [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of -0.75, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 177120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).