benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate

C24H30N2O3 — CID 25419301

IUPACbenzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)C[C@@H]1CN1CCCC1
InChIInChI=1S/C24H30N2O3/c27-24(29-19-21-11-5-2-6-12-21)26-17-23(28-18-20-9-3-1-4-10-20)15-22(26)16-25-13-7-8-14-25/h1-6,9-12,22-23H,7-8,13-19H2/t22-,23+/m1/s1
InChIKeyRWSANADENYLJKX-PKTZIBPZSA-N
MW394.51 g/mol
LogP4.08
Rot. Bonds7

About benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate

benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 25419301) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID25419301
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Namebenzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)C[C@@H]1CN1CCCC1
InChIInChI=1S/C24H30N2O3/c27-24(29-19-21-11-5-2-6-12-21)26-17-23(28-18-20-9-3-1-4-10-20)15-22(26)16-25-13-7-8-14-25/h1-6,9-12,22-23H,7-8,13-19H2/t22-,23+/m1/s1
InChIKeyRWSANADENYLJKX-PKTZIBPZSA-N
XLogP4.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128989732
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
1-methyl-2-[(4-phenylmethoxypiperidin-1-yl)methyl]piperidine
CID 91843602

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate (CID 25419301) is benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)C[C@@H]1CN1CCCC1.
What is the InChIKey of benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is RWSANADENYLJKX-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H30N2O3/c27-24(29-19-21-11-5-2-6-12-21)26-17-23(28-18-20-9-3-1-4-10-20)15-22(26)16-25-13-7-8-14-25/h1-6,9-12,22-23H,7-8,13-19H2/t22-,23+/m1/s1.
What are the key properties of benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 25419301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).