tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate

C19H22Cl2N2O2 — CID 121290621

IUPACtert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(Cl)cc1CCl
InChIInChI=1S/C19H22Cl2N2O2/c1-19(2,3)25-18(24)23-16(9-13-7-5-4-6-8-13)17-14(11-20)10-15(21)12-22-17/h4-8,10,12,16H,9,11H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeySHTJTMHANOCARV-INIZCTEOSA-N
MW381.30 g/mol
LogP5.28
Rot. Bonds5

About tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate (PubChem CID 121290621) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
PubChem CID121290621
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Nametert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(Cl)cc1CCl
InChIInChI=1S/C19H22Cl2N2O2/c1-19(2,3)25-18(24)23-16(9-13-7-5-4-6-8-13)17-14(11-20)10-15(21)12-22-17/h4-8,10,12,16H,9,11H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeySHTJTMHANOCARV-INIZCTEOSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
CID 122650663
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate
CID 56954466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate (CID 121290621) is tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(Cl)cc1CCl.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
The InChIKey is SHTJTMHANOCARV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-19(2,3)25-18(24)23-16(9-13-7-5-4-6-8-13)17-14(11-20)10-15(21)12-22-17/h4-8,10,12,16H,9,11H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate has a molecular weight of 381.30 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 121290621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).