benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C27H35N3O6 — CID 56982458

IUPACbenzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C27H35N3O6/c1-33-23-12-11-21(24(34-2)25(23)35-3)18-28-14-16-29(17-15-28)26(31)22-10-7-13-30(22)27(32)36-19-20-8-5-4-6-9-20/h4-6,8-9,11-12,22H,7,10,13-19H2,1-3H3/t22-/m1/s1
InChIKeyORWQOBKSZNHBQO-JOCHJYFZSA-N
MW497.59 g/mol
LogP3.16
Rot. Bonds8

About benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 56982458) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID56982458
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namebenzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C27H35N3O6/c1-33-23-12-11-21(24(34-2)25(23)35-3)18-28-14-16-29(17-15-28)26(31)22-10-7-13-30(22)27(32)36-19-20-8-5-4-6-9-20/h4-6,8-9,11-12,22H,7,10,13-19H2,1-3H3/t22-/m1/s1
InChIKeyORWQOBKSZNHBQO-JOCHJYFZSA-N
XLogP3.16
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
CID 67849343
1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366796
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
[(2R)-pyrrolidin-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 57148141

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 56982458) is benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc(CN2CCN(C(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ORWQOBKSZNHBQO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-33-23-12-11-21(24(34-2)25(23)35-3)18-28-14-16-29(17-15-28)26(31)22-10-7-13-30(22)27(32)36-19-20-8-5-4-6-9-20/h4-6,8-9,11-12,22H,7,10,13-19H2,1-3H3/t22-/m1/s1.
What are the key properties of benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56982458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).