benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate

C18H27N3O2 — CID 165136496

IUPACbenzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@H]1CCNC1
InChIInChI=1S/C18H27N3O2/c1-15-12-21(10-9-20(15)13-17-7-8-19-11-17)18(22)23-14-16-5-3-2-4-6-16/h2-6,15,17,19H,7-14H2,1H3/t15-,17-/m0/s1
InChIKeyUQNZWPZEKJKGCY-RDJZCZTQSA-N
MW317.43 g/mol
LogP1.94
Rot. Bonds4

About benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate

benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 165136496) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID165136496
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namebenzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@H]1CCNC1
InChIInChI=1S/C18H27N3O2/c1-15-12-21(10-9-20(15)13-17-7-8-19-11-17)18(22)23-14-16-5-3-2-4-6-16/h2-6,15,17,19H,7-14H2,1H3/t15-,17-/m0/s1
InChIKeyUQNZWPZEKJKGCY-RDJZCZTQSA-N
XLogP1.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate
CID 165137858
benzyl 2-(pyrrolidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 166150825
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
CID 160553171
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432498

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate (CID 165136496) is benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@H]1CCNC1.
What is the InChIKey of benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is UQNZWPZEKJKGCY-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15-12-21(10-9-20(15)13-17-7-8-19-11-17)18(22)23-14-16-5-3-2-4-6-16/h2-6,15,17,19H,7-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 165136496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).