tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C20H23N3O3 — CID 11710096

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-17(18(24)22-12-11-21)13-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,17H,12-13H2,1-3H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyIUQLLQAVULHKJG-KRWDZBQOSA-N
MW353.42 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 11710096) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID11710096
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-17(18(24)22-12-11-21)13-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,17H,12-13H2,1-3H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyIUQLLQAVULHKJG-KRWDZBQOSA-N
XLogP2.92
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 11710096) is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is IUQLLQAVULHKJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-17(18(24)22-12-11-21)13-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,17H,12-13H2,1-3H3,(H,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11710096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).