benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid

C16H23NO5 — CID 66953944

IUPACbenzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid
SMILESCC1(C)OCC(O)C(CN(Cc2ccccc2)C(=O)O)CO1
InChIInChI=1S/C16H23NO5/c1-16(2)21-10-13(14(18)11-22-16)9-17(15(19)20)8-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyBXUGEMHSQVWUHW-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.93
Rot. Bonds4

About benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid

benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid (PubChem CID 66953944) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid
PubChem CID66953944
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebenzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid
SMILESCC1(C)OCC(O)C(CN(Cc2ccccc2)C(=O)O)CO1
InChIInChI=1S/C16H23NO5/c1-16(2)21-10-13(14(18)11-22-16)9-17(15(19)20)8-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyBXUGEMHSQVWUHW-UHFFFAOYSA-N
XLogP1.93
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutanamide
CID 70506294
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid
CID 87093261
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
CID 100917658
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
4-amino-N-benzyl-N-(2-hydroxyethyl)-3-methyloxolane-3-carboxamide
CID 66250442
benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 56986144

Frequently Asked Questions

What is the IUPAC name of benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid?
The IUPAC name of benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid (CID 66953944) is benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid.
What is the SMILES notation for benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid?
The canonical SMILES for benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid is CC1(C)OCC(O)C(CN(Cc2ccccc2)C(=O)O)CO1.
What is the InChIKey of benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid?
The InChIKey is BXUGEMHSQVWUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2)21-10-13(14(18)11-22-16)9-17(15(19)20)8-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,20).
What are the key properties of benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid?
benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid has a molecular weight of 309.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid is sourced from PubChem (CID 66953944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).