2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate

C18H35FN4O2 — CID 162432832

IUPAC2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate
SMILESCN/N=C(\N)CC[C@@]1(F)CCCCNC(C(=O)OCC(C)C)CCC1
InChIInChI=1S/C18H35FN4O2/c1-14(2)13-25-17(24)15-7-6-10-18(19,9-4-5-12-22-15)11-8-16(20)23-21-3/h14-15,21-22H,4-13H2,1-3H3,(H2,20,23)/t15?,18-/m1/s1
InChIKeyFJTGNVHXPLSIPC-KPMSDPLLSA-N
MW358.50 g/mol
LogP2.48
Rot. Bonds7

About 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate

2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate (PubChem CID 162432832) has the molecular formula C18H35FN4O2 and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate
PubChem CID162432832
Molecular FormulaC18H35FN4O2
Molecular Weight358.50 g/mol
Exact Mass358.27
IUPAC Name2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate
SMILESCN/N=C(\N)CC[C@@]1(F)CCCCNC(C(=O)OCC(C)C)CCC1
InChIInChI=1S/C18H35FN4O2/c1-14(2)13-25-17(24)15-7-6-10-18(19,9-4-5-12-22-15)11-8-16(20)23-21-3/h14-15,21-22H,4-13H2,1-3H3,(H2,20,23)/t15?,18-/m1/s1
InChIKeyFJTGNVHXPLSIPC-KPMSDPLLSA-N
XLogP2.48
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2R)-piperidine-2-carboxylate
CID 10197895
3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
CID 170167883
pentan-2-yl piperidine-2-carboxylate
CID 102982469
aminomethyl piperidine-2-carboxylate
CID 152636457
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
pentan-2-yl azepane-2-carboxylate
CID 102982576
1,3-diethoxypropan-2-yl (2S)-piperidine-2-carboxylate
CID 59049625
propyl piperidine-2-carboxylate
CID 43248024
acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168971573
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
2-methylpropyl 1-(2-methylpropanoyl)diazinane-3-carboxylate
CID 123584168
cyclopropylmethyl (2S)-piperidine-2-carboxylate
CID 66262951

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate?
The IUPAC name of 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate (CID 162432832) is 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate?
The canonical SMILES for 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate is CN/N=C(\N)CC[C@@]1(F)CCCCNC(C(=O)OCC(C)C)CCC1.
What is the InChIKey of 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate?
The InChIKey is FJTGNVHXPLSIPC-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H35FN4O2/c1-14(2)13-25-17(24)15-7-6-10-18(19,9-4-5-12-22-15)11-8-16(20)23-21-3/h14-15,21-22H,4-13H2,1-3H3,(H2,20,23)/t15?,18-/m1/s1.
What are the key properties of 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate?
2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate has a molecular weight of 358.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (6R)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoroazecane-2-carboxylate is sourced from PubChem (CID 162432832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).