benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate

C19H29N3O2 — CID 96552357

IUPACbenzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESNCCN(C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)C1CC1
InChIInChI=1S/C19H29N3O2/c20-10-12-21(18-8-9-18)13-17-7-4-11-22(14-17)19(23)24-15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,20H2/t17-/m0/s1
InChIKeyMPZBRZLVQXIWJH-KRWDZBQOSA-N
MW331.46 g/mol
LogP2.46
Rot. Bonds7

About benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate

benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 96552357) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID96552357
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Namebenzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESNCCN(C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)C1CC1
InChIInChI=1S/C19H29N3O2/c20-10-12-21(18-8-9-18)13-17-7-4-11-22(14-17)19(23)24-15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,20H2/t17-/m0/s1
InChIKeyMPZBRZLVQXIWJH-KRWDZBQOSA-N
XLogP2.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564376
benzyl (3S)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552079
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96552351
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 66564306
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl N-[[(3R)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553991
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate (CID 96552357) is benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate is NCCN(C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)C1CC1.
What is the InChIKey of benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is MPZBRZLVQXIWJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O2/c20-10-12-21(18-8-9-18)13-17-7-4-11-22(14-17)19(23)24-15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,20H2/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate?
benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).