benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate

C15H21ClN2O2 — CID 126554184

IUPACbenzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
SMILESC[C@H](NCl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12(17-16)14-7-9-18(10-8-14)15(19)20-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3/t12-/m0/s1
InChIKeyUHPAGEDGZZKGDQ-LBPRGKRZSA-N
MW296.80 g/mol
LogP3.17
Rot. Bonds4

About benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate

benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate (PubChem CID 126554184) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
PubChem CID126554184
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Namebenzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
SMILESC[C@H](NCl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12(17-16)14-7-9-18(10-8-14)15(19)20-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3/t12-/m0/s1
InChIKeyUHPAGEDGZZKGDQ-LBPRGKRZSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate (CID 126554184) is benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate is C[C@H](NCl)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate?
The InChIKey is UHPAGEDGZZKGDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-12(17-16)14-7-9-18(10-8-14)15(19)20-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3/t12-/m0/s1.
What are the key properties of benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate?
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate has a molecular weight of 296.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126554184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).