tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate

C16H22BClN2O7 — CID 66694000

IUPACtert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(Cl)c2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C16H22BClN2O7/c1-16(2,3)26-15(21)19-7-4-8-25-11-6-5-10(18)13-12(9-20(23)24)27-17(22)14(11)13/h5-6,12,22H,4,7-9H2,1-3H3,(H,19,21)
InChIKeyDAQDHRXYDZDTAW-UHFFFAOYSA-N
MW400.62 g/mol
LogP1.67
Rot. Bonds7

About tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate (PubChem CID 66694000) has the molecular formula C16H22BClN2O7 and a molecular weight of 400.62 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
PubChem CID66694000
Molecular FormulaC16H22BClN2O7
Molecular Weight400.62 g/mol
Exact Mass400.12
IUPAC Nametert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(Cl)c2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C16H22BClN2O7/c1-16(2,3)26-15(21)19-7-4-8-25-11-6-5-10(18)13-12(9-20(23)24)27-17(22)14(11)13/h5-6,12,22H,4,7-9H2,1-3H3,(H,19,21)
InChIKeyDAQDHRXYDZDTAW-UHFFFAOYSA-N
XLogP1.67
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]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

tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
CID 59515208
tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
CID 123969882
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;tert-butyl N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158004511
(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 69280936
tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 139593308
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
CID 129125128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate (CID 66694000) is tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(Cl)c2c1B(O)OC2C[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate?
The InChIKey is DAQDHRXYDZDTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClN2O7/c1-16(2,3)26-15(21)19-7-4-8-25-11-6-5-10(18)13-12(9-20(23)24)27-17(22)14(11)13/h5-6,12,22H,4,7-9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate?
tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate has a molecular weight of 400.62 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate is sourced from PubChem (CID 66694000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).