tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate

C21H28ClN3O3 — CID 125499367

IUPACtert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C[C@H]1CCCc2c(C#N)cccc21)C(=O)CCl
InChIInChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(27)24-10-11-25(19(26)12-22)14-16-7-5-8-17-15(13-23)6-4-9-18(16)17/h4,6,9,16H,5,7-8,10-12,14H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyVTYCVPWSIMJEBY-MRXNPFEDSA-N
MW405.93 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate

tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate (PubChem CID 125499367) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate
PubChem CID125499367
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C[C@H]1CCCc2c(C#N)cccc21)C(=O)CCl
InChIInChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(27)24-10-11-25(19(26)12-22)14-16-7-5-8-17-15(13-23)6-4-9-18(16)17/h4,6,9,16H,5,7-8,10-12,14H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyVTYCVPWSIMJEBY-MRXNPFEDSA-N
XLogP3.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate (CID 125499367) is tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C[C@H]1CCCc2c(C#N)cccc21)C(=O)CCl.
What is the InChIKey of tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate?
The InChIKey is VTYCVPWSIMJEBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(27)24-10-11-25(19(26)12-22)14-16-7-5-8-17-15(13-23)6-4-9-18(16)17/h4,6,9,16H,5,7-8,10-12,14H2,1-3H3,(H,24,27)/t16-/m1/s1.
What are the key properties of tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate has a molecular weight of 405.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloroacetyl)-[[(1S)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 125499367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).