tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate

C16H28N2O3 — CID 10469863

IUPACtert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-12-8-9-13(18)14(19)17-10-6-4-5-7-11-17/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyPPZCZDDITRWUES-ZDUSSCGKSA-N
MW296.41 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 10469863) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID10469863
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-12-8-9-13(18)14(19)17-10-6-4-5-7-11-17/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyPPZCZDDITRWUES-ZDUSSCGKSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
ethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 110677869
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6351223
tert-butyl (2R,5S)-5-amino-2-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 145444299
tert-butyl 2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56547651
methyl (2R)-2-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 44550100
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate (CID 10469863) is tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is PPZCZDDITRWUES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)21-15(20)18-12-8-9-13(18)14(19)17-10-6-4-5-7-11-17/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10469863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).