1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one

C18H25N3O2 — CID 123629594

IUPAC1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILES[C-]#[N+]c1c(N)cccc1OC[C@@H]1CCCCN1C(=O)CC(C)C
InChIInChI=1S/C18H25N3O2/c1-13(2)11-17(22)21-10-5-4-7-14(21)12-23-16-9-6-8-15(19)18(16)20-3/h6,8-9,13-14H,4-5,7,10-12,19H2,1-2H3/t14-/m0/s1
InChIKeyDCABELVFJHRUKC-AWEZNQCLSA-N
MW315.42 g/mol
LogP3.63
Rot. Bonds5

About 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one

1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 123629594) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID123629594
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILES[C-]#[N+]c1c(N)cccc1OC[C@@H]1CCCCN1C(=O)CC(C)C
InChIInChI=1S/C18H25N3O2/c1-13(2)11-17(22)21-10-5-4-7-14(21)12-23-16-9-6-8-15(19)18(16)20-3/h6,8-9,13-14H,4-5,7,10-12,19H2,1-2H3/t14-/m0/s1
InChIKeyDCABELVFJHRUKC-AWEZNQCLSA-N
XLogP3.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid
CID 20738223
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
(2-amino-6-ethoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 81420836
2,2-dimethyl-1-[2-[(2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 142714482
2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
CID 157081362
(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 123913046
1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 20738434
3-amino-1-[2-(2-methylpropyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119802212
3-amino-1-[2-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119334196

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one (CID 123629594) is 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one is [C-]#[N+]c1c(N)cccc1OC[C@@H]1CCCCN1C(=O)CC(C)C.
What is the InChIKey of 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is DCABELVFJHRUKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(2)11-17(22)21-10-5-4-7-14(21)12-23-16-9-6-8-15(19)18(16)20-3/h6,8-9,13-14H,4-5,7,10-12,19H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one?
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 315.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123629594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).