tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate

C16H28BNO4 — CID 164585672

IUPACtert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-12-9-8-11(10-12)17-21-15(4,5)16(6,7)22-17/h8,12H,9-10H2,1-7H3,(H,18,19)/t12-/m0/s1
InChIKeyPCMPZYJRXHPAOP-LBPRGKRZSA-N
MW309.22 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate

tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate (PubChem CID 164585672) has the molecular formula C16H28BNO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
PubChem CID164585672
Molecular FormulaC16H28BNO4
Molecular Weight309.22 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-12-9-8-11(10-12)17-21-15(4,5)16(6,7)22-17/h8,12H,9-10H2,1-7H3,(H,18,19)/t12-/m0/s1
InChIKeyPCMPZYJRXHPAOP-LBPRGKRZSA-N
XLogP3.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]boronic acid
CID 167739628
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
tert-butyl N-[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140875269
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155672791
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
CID 154651865
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate (CID 164585672) is tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate?
The InChIKey is PCMPZYJRXHPAOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-12-9-8-11(10-12)17-21-15(4,5)16(6,7)22-17/h8,12H,9-10H2,1-7H3,(H,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate?
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate has a molecular weight of 309.22 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate is sourced from PubChem (CID 164585672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).