(3-fluoro-1-adamantyl)-methylcarbamic acid

C12H18FNO2 — CID 57371772

IUPAC(3-fluoro-1-adamantyl)-methylcarbamic acid
SMILESCN(C(=O)O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C12H18FNO2/c1-14(10(15)16)12-5-8-2-9(6-12)4-11(13,3-8)7-12/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyIPVCASQEWZPCBS-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.66
Rot. Bonds1

About (3-fluoro-1-adamantyl)-methylcarbamic acid

(3-fluoro-1-adamantyl)-methylcarbamic acid (PubChem CID 57371772) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is (3-fluoro-1-adamantyl)-methylcarbamic acid.

Molecular Properties

Compound Name(3-fluoro-1-adamantyl)-methylcarbamic acid
PubChem CID57371772
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name(3-fluoro-1-adamantyl)-methylcarbamic acid
SMILESCN(C(=O)O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C12H18FNO2/c1-14(10(15)16)12-5-8-2-9(6-12)4-11(13,3-8)7-12/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyIPVCASQEWZPCBS-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[1-amino-2-(3-fluorophenyl)-2-oxoethyl]-N-(3-fluoro-1-adamantyl)-N-methylbenzamide
CID 68797926
(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)carbamic acid
CID 68714061
2-[3-[2-(dimethylamino)-2-oxoethyl]-1-adamantyl]-N,N-dimethylacetamide
CID 2882420
1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
CID 175603286
(5S,7S)-3-(dimethylamino)adamantan-1-ol
CID 23314706
N-(1-adamantyl)-N-fluoroacetamide
CID 154140531
(3-fluoro-1-adamantyl)methanamine;hydrochloride
CID 176689228
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804
1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036
2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
1,3-dimethyladamantane;2-[ethyl(methyl)amino]acetic acid
CID 23009779
[(1R,2R)-1-(hydroxymethyl)-2-methylcyclopropyl]-methylcarbamic acid
CID 69314557

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-1-adamantyl)-methylcarbamic acid?
The IUPAC name of (3-fluoro-1-adamantyl)-methylcarbamic acid (CID 57371772) is (3-fluoro-1-adamantyl)-methylcarbamic acid.
What is the SMILES notation for (3-fluoro-1-adamantyl)-methylcarbamic acid?
The canonical SMILES for (3-fluoro-1-adamantyl)-methylcarbamic acid is CN(C(=O)O)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of (3-fluoro-1-adamantyl)-methylcarbamic acid?
The InChIKey is IPVCASQEWZPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-14(10(15)16)12-5-8-2-9(6-12)4-11(13,3-8)7-12/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of (3-fluoro-1-adamantyl)-methylcarbamic acid?
(3-fluoro-1-adamantyl)-methylcarbamic acid has a molecular weight of 227.28 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-1-adamantyl)-methylcarbamic acid is sourced from PubChem (CID 57371772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).