benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C26H33NO3 — CID 165003395

IUPACbenzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OCc2ccccc2)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H33NO3/c1-20-16-17-27(26(28)30-18-21-8-4-2-5-9-21)25(20)19-29-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-11,20,23-25H,12-19H2,1H3/t20-,23?,24?,25?/m0/s1
InChIKeyLCTXXKVHBUSVRO-MVFMVMQSSA-N
MW407.55 g/mol
LogP5.78
Rot. Bonds6

About benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 165003395) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID165003395
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Namebenzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OCc2ccccc2)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H33NO3/c1-20-16-17-27(26(28)30-18-21-8-4-2-5-9-21)25(20)19-29-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-11,20,23-25H,12-19H2,1H3/t20-,23?,24?,25?/m0/s1
InChIKeyLCTXXKVHBUSVRO-MVFMVMQSSA-N
XLogP5.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 155065254
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601
benzyl (2R,3R)-2-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)-3-methylpyrrolidine-1-carboxylate
CID 175615543
benzyl (2S,3S)-2-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)-3-methylpyrrolidine-1-carboxylate
CID 175615539
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 165003395) is benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OCc2ccccc2)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LCTXXKVHBUSVRO-MVFMVMQSSA-N. The full InChI is InChI=1S/C26H33NO3/c1-20-16-17-27(26(28)30-18-21-8-4-2-5-9-21)25(20)19-29-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-11,20,23-25H,12-19H2,1H3/t20-,23?,24?,25?/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 407.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165003395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).