3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

C12H22FN3O3 — CID 138045234

IUPAC3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCNC(=O)CN1CCCN(C(=O)OCCCF)CC1
InChIInChI=1S/C12H22FN3O3/c1-14-11(17)10-15-5-3-6-16(8-7-15)12(18)19-9-2-4-13/h2-10H2,1H3,(H,14,17)
InChIKeyDQQSHZYWFYXBSF-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.24
Rot. Bonds5

About 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 138045234) has the molecular formula C12H22FN3O3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID138045234
Molecular FormulaC12H22FN3O3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCNC(=O)CN1CCCN(C(=O)OCCCF)CC1
InChIInChI=1S/C12H22FN3O3/c1-14-11(17)10-15-5-3-6-16(8-7-15)12(18)19-9-2-4-13/h2-10H2,1H3,(H,14,17)
InChIKeyDQQSHZYWFYXBSF-UHFFFAOYSA-N
XLogP0.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 65173779
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 63309954
2-aminoacetic acid;2-[7-(carboxymethyl)-4-[2-(methylamino)-2-oxoethyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 155726280
N-methyl-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetamide
CID 62729157
ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252392
2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-N-methylacetamide
CID 60936918
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709
ethyl 4-(2-hydrazinyl-2-oxoethyl)piperazine-1-carboxylate
CID 107877747
butyl aziridine-1-carboxylate
CID 12641
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 138045234) is 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is CNC(=O)CN1CCCN(C(=O)OCCCF)CC1.
What is the InChIKey of 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DQQSHZYWFYXBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3O3/c1-14-11(17)10-15-5-3-6-16(8-7-15)12(18)19-9-2-4-13/h2-10H2,1H3,(H,14,17).
What are the key properties of 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 138045234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).