benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate

C17H25N3O2 — CID 124666366

IUPACbenzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESN[C@H]1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O2/c18-15-6-9-20(12-15)16-7-10-19(11-8-16)17(21)22-13-14-4-2-1-3-5-14/h1-5,15-16H,6-13,18H2/t15-/m0/s1
InChIKeyFLKQMBXUARUKKM-HNNXBMFYSA-N
MW303.41 g/mol
LogP1.82
Rot. Bonds3

About benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate

benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 124666366) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID124666366
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namebenzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESN[C@H]1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O2/c18-15-6-9-20(12-15)16-7-10-19(11-8-16)17(21)22-13-14-4-2-1-3-5-14/h1-5,15-16H,6-13,18H2/t15-/m0/s1
InChIKeyFLKQMBXUARUKKM-HNNXBMFYSA-N
XLogP1.82
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate (CID 124666366) is benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate is N[C@H]1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is FLKQMBXUARUKKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O2/c18-15-6-9-20(12-15)16-7-10-19(11-8-16)17(21)22-13-14-4-2-1-3-5-14/h1-5,15-16H,6-13,18H2/t15-/m0/s1.
What are the key properties of benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 124666366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).