[(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate

C19H29N3O3 — CID 174615275

IUPAC[(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate
SMILESNCCCC[C@H](NCc1ccccc1)C(=O)N1CCC[C@@H](OC=O)C1
InChIInChI=1S/C19H29N3O3/c20-11-5-4-10-18(21-13-16-7-2-1-3-8-16)19(24)22-12-6-9-17(14-22)25-15-23/h1-3,7-8,15,17-18,21H,4-6,9-14,20H2/t17-,18+/m1/s1
InChIKeyKVNGQICZCBEFPH-MSOLQXFVSA-N
MW347.46 g/mol
LogP1.44
Rot. Bonds10

About [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate

[(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate (PubChem CID 174615275) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate.

Molecular Properties

Compound Name[(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate
PubChem CID174615275
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name[(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate
SMILESNCCCC[C@H](NCc1ccccc1)C(=O)N1CCC[C@@H](OC=O)C1
InChIInChI=1S/C19H29N3O3/c20-11-5-4-10-18(21-13-16-7-2-1-3-8-16)19(24)22-12-6-9-17(14-22)25-15-23/h1-3,7-8,15,17-18,21H,4-6,9-14,20H2/t17-,18+/m1/s1
InChIKeyKVNGQICZCBEFPH-MSOLQXFVSA-N
XLogP1.44
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(benzylamino)-1-piperidin-1-ylhexan-1-one
CID 75237895
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 174671257
(2R)-2-amino-1-[(3S)-3-methoxypiperidin-1-yl]-3-phenylpropan-1-one
CID 124590633
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 90705274
benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate
CID 175356899
(2S)-2-[[6-amino-1-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
CID 57029264
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175151366

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate?
The IUPAC name of [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate (CID 174615275) is [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate.
What is the SMILES notation for [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate?
The canonical SMILES for [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate is NCCCC[C@H](NCc1ccccc1)C(=O)N1CCC[C@@H](OC=O)C1.
What is the InChIKey of [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate?
The InChIKey is KVNGQICZCBEFPH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O3/c20-11-5-4-10-18(21-13-16-7-2-1-3-8-16)19(24)22-12-6-9-17(14-22)25-15-23/h1-3,7-8,15,17-18,21H,4-6,9-14,20H2/t17-,18+/m1/s1.
What are the key properties of [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate?
[(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate has a molecular weight of 347.46 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S)-6-amino-2-(benzylamino)hexanoyl]piperidin-3-yl] formate is sourced from PubChem (CID 174615275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).