[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate

C19H28N4O4 — CID 176953054

IUPAC[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate
SMILESCOc1ccc(C[C@H]2NCCC2OC(=O)NCCc2nc[nH]c2C)cc1.O
InChIInChI=1S/C19H26N4O3.H2O/c1-13-16(23-12-22-13)7-9-21-19(24)26-18-8-10-20-17(18)11-14-3-5-15(25-2)6-4-14;/h3-6,12,17-18,20H,7-11H2,1-2H3,(H,21,24)(H,22,23);1H2/t17-,18?;/m1./s1
InChIKeyWTFMBWHKNRWGAC-XRVQSCEISA-N
MW376.46 g/mol
LogP1.14
Rot. Bonds7

About [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate

[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate (PubChem CID 176953054) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate.

Molecular Properties

Compound Name[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate
PubChem CID176953054
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate
SMILESCOc1ccc(C[C@H]2NCCC2OC(=O)NCCc2nc[nH]c2C)cc1.O
InChIInChI=1S/C19H26N4O3.H2O/c1-13-16(23-12-22-13)7-9-21-19(24)26-18-8-10-20-17(18)11-14-3-5-15(25-2)6-4-14;/h3-6,12,17-18,20H,7-11H2,1-2H3,(H,21,24)(H,22,23);1H2/t17-,18?;/m1./s1
InChIKeyWTFMBWHKNRWGAC-XRVQSCEISA-N
XLogP1.14
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.14
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,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate
CID 176952738
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
[2-[[4-[(Z)-1-amino-2-(1H-pyrazol-4-ylmethylamino)ethenyl]phenyl]methyl]pyrrolidin-3-yl] N-(2-pyridin-4-ylethyl)carbamate
CID 176952254
2-[(4-methoxyphenyl)methyl]azetidine
CID 71756117
N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxamide
CID 79382747
N-[2-(4-methoxyphenyl)ethyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901972
1-[2-(4-methoxyphenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one
CID 45250844
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
CID 176952432
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate?
The IUPAC name of [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate (CID 176953054) is [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate.
What is the SMILES notation for [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate?
The canonical SMILES for [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate is COc1ccc(C[C@H]2NCCC2OC(=O)NCCc2nc[nH]c2C)cc1.O.
What is the InChIKey of [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate?
The InChIKey is WTFMBWHKNRWGAC-XRVQSCEISA-N. The full InChI is InChI=1S/C19H26N4O3.H2O/c1-13-16(23-12-22-13)7-9-21-19(24)26-18-8-10-20-17(18)11-14-3-5-15(25-2)6-4-14;/h3-6,12,17-18,20H,7-11H2,1-2H3,(H,21,24)(H,22,23);1H2/t17-,18?;/m1./s1.
What are the key properties of [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate?
[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate has a molecular weight of 376.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate is sourced from PubChem (CID 176953054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).