[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid

C16H22BNO5 — CID 68537224

IUPAC[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESCC1(C)OB(c2ccc3c(c2)[C@@H](NC(=O)O)CCO3)OC1(C)C
InChIInChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)10-5-6-13-11(9-10)12(7-8-21-13)18-14(19)20/h5-6,9,12,18H,7-8H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyCNJXFSDODLYZBZ-LBPRGKRZSA-N
MW319.17 g/mol
LogP2.08
Rot. Bonds2

About [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid

[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid (PubChem CID 68537224) has the molecular formula C16H22BNO5 and a molecular weight of 319.17 g/mol. Its IUPAC name is [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid
PubChem CID68537224
Molecular FormulaC16H22BNO5
Molecular Weight319.17 g/mol
Exact Mass319.16
IUPAC Name[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESCC1(C)OB(c2ccc3c(c2)[C@@H](NC(=O)O)CCO3)OC1(C)C
InChIInChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)10-5-6-13-11(9-10)12(7-8-21-13)18-14(19)20/h5-6,9,12,18H,7-8H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyCNJXFSDODLYZBZ-LBPRGKRZSA-N
XLogP2.08
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
CID 90299087
N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
CID 158615344
2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734077
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
3-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1,1-diethylurea
CID 108742260
(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 174215214
3,4-dichloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764672
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 70330503

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The IUPAC name of [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid (CID 68537224) is [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid.
What is the SMILES notation for [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The canonical SMILES for [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid is CC1(C)OB(c2ccc3c(c2)[C@@H](NC(=O)O)CCO3)OC1(C)C.
What is the InChIKey of [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The InChIKey is CNJXFSDODLYZBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)10-5-6-13-11(9-10)12(7-8-21-13)18-14(19)20/h5-6,9,12,18H,7-8H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid has a molecular weight of 319.17 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid is sourced from PubChem (CID 68537224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).