tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H23ClN4O2 — CID 23525647

IUPACtert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H](N=[N+]=[N-])c1cc(Cl)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23ClN4O2/c1-12(21-22-20)16-11-14(19)5-6-15(16)13-7-9-23(10-8-13)17(24)25-18(2,3)4/h5-7,11-12H,8-10H2,1-4H3/t12-/m0/s1
InChIKeyBZYSCSKWWKZQNO-LBPRGKRZSA-N
MW362.86 g/mol
LogP5.74
Rot. Bonds3

About tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23525647) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23525647
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Nametert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H](N=[N+]=[N-])c1cc(Cl)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23ClN4O2/c1-12(21-22-20)16-11-14(19)5-6-15(16)13-7-9-23(10-8-13)17(24)25-18(2,3)4/h5-7,11-12H,8-10H2,1-4H3/t12-/m0/s1
InChIKeyBZYSCSKWWKZQNO-LBPRGKRZSA-N
XLogP5.74
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
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tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
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tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23525647) is tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H](N=[N+]=[N-])c1cc(Cl)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BZYSCSKWWKZQNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-12(21-22-20)16-11-14(19)5-6-15(16)13-7-9-23(10-8-13)17(24)25-18(2,3)4/h5-7,11-12H,8-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1S)-1-azidoethyl]-4-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23525647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).