benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate

C17H21N3O2 — CID 159280114

IUPACbenzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate
SMILESNC1=CC(C2CCN(C(=O)OCc3ccccc3)CC2)=NC1
InChIInChI=1S/C17H21N3O2/c18-15-10-16(19-11-15)14-6-8-20(9-7-14)17(21)22-12-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12,18H2
InChIKeyKYUOQYSCZYSEAU-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.33
Rot. Bonds3

About benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate

benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate (PubChem CID 159280114) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate
PubChem CID159280114
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namebenzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate
SMILESNC1=CC(C2CCN(C(=O)OCc3ccccc3)CC2)=NC1
InChIInChI=1S/C17H21N3O2/c18-15-10-16(19-11-15)14-6-8-20(9-7-14)17(21)22-12-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12,18H2
InChIKeyKYUOQYSCZYSEAU-UHFFFAOYSA-N
XLogP2.33
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate
CID 146862643
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 19029125
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate (CID 159280114) is benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate is NC1=CC(C2CCN(C(=O)OCc3ccccc3)CC2)=NC1.
What is the InChIKey of benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate?
The InChIKey is KYUOQYSCZYSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-15-10-16(19-11-15)14-6-8-20(9-7-14)17(21)22-12-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12,18H2.
What are the key properties of benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate?
benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159280114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).