tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate

C15H24N2O4 — CID 91311843

IUPACtert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(C(=O)C2CC2)C1=O
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)16-11-6-4-5-9-17(13(11)19)12(18)10-7-8-10/h10-11H,4-9H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyVAVGVXFJAYUWPC-NSHDSACASA-N
MW296.37 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 91311843) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
PubChem CID91311843
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Nametert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(C(=O)C2CC2)C1=O
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)16-11-6-4-5-9-17(13(11)19)12(18)10-7-8-10/h10-11H,4-9H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyVAVGVXFJAYUWPC-NSHDSACASA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate (CID 91311843) is tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCN(C(=O)C2CC2)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is VAVGVXFJAYUWPC-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)16-11-6-4-5-9-17(13(11)19)12(18)10-7-8-10/h10-11H,4-9H2,1-3H3,(H,16,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 296.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 91311843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).