tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate

C29H27NO3 — CID 10741624

IUPACtert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1
InChIInChI=1S/C29H27NO3/c1-29(2,3)33-28(31)30(32-19-20-8-5-4-6-9-20)18-24-15-14-23-13-12-21-10-7-11-22-16-17-25(24)27(23)26(21)22/h4-17H,18-19H2,1-3H3
InChIKeyFIKJHIMFYPBDOA-UHFFFAOYSA-N
MW437.54 g/mol
LogP7.45
Rot. Bonds5

About tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate

tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate (PubChem CID 10741624) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
PubChem CID10741624
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Nametert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1
InChIInChI=1S/C29H27NO3/c1-29(2,3)33-28(31)30(32-19-20-8-5-4-6-9-20)18-24-15-14-23-13-12-21-10-7-11-22-16-17-25(24)27(23)26(21)22/h4-17H,18-19H2,1-3H3
InChIKeyFIKJHIMFYPBDOA-UHFFFAOYSA-N
XLogP7.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl(pyren-1-ylmethyl)amino]acetic acid
CID 86074148
tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
CID 24862126
tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
CID 46184080
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
benzyl pyrene-1-carboxylate
CID 71374749
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl N-benzyl-N-(naphthalene-2-carbonyl)carbamate
CID 101149303
tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
CID 46867284
[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 11050619
benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate
CID 101007079
tert-butyl N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 22876892
pyren-1-ylmethyl N,N-dioctylcarbamate
CID 58444353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate (CID 10741624) is tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1.
What is the InChIKey of tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate?
The InChIKey is FIKJHIMFYPBDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-29(2,3)33-28(31)30(32-19-20-8-5-4-6-9-20)18-24-15-14-23-13-12-21-10-7-11-22-16-17-25(24)27(23)26(21)22/h4-17H,18-19H2,1-3H3.
What are the key properties of tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate?
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate has a molecular weight of 437.54 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate is sourced from PubChem (CID 10741624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).