tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate

C17H21N5O3 — CID 171717192

IUPACtert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate
SMILES[C-]#[N+]c1cc2c3c(c1)nc(N)n3[C@@H](CCNC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C17H21N5O3/c1-17(2,3)25-16(23)20-6-5-11-9-24-13-8-10(19-4)7-12-14(13)22(11)15(18)21-12/h7-8,11H,5-6,9H2,1-3H3,(H2,18,21)(H,20,23)/t11-/m0/s1
InChIKeyOIHIQLITYXGNLV-NSHDSACASA-N
MW343.39 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate

tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate (PubChem CID 171717192) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate
PubChem CID171717192
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate
SMILES[C-]#[N+]c1cc2c3c(c1)nc(N)n3[C@@H](CCNC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C17H21N5O3/c1-17(2,3)25-16(23)20-6-5-11-9-24-13-8-10(19-4)7-12-14(13)22(11)15(18)21-12/h7-8,11H,5-6,9H2,1-3H3,(H2,18,21)(H,20,23)/t11-/m0/s1
InChIKeyOIHIQLITYXGNLV-NSHDSACASA-N
XLogP3.02
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate (CID 171717192) is tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate is [C-]#[N+]c1cc2c3c(c1)nc(N)n3[C@@H](CCNC(=O)OC(C)(C)C)CO2.
What is the InChIKey of tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate?
The InChIKey is OIHIQLITYXGNLV-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)25-16(23)20-6-5-11-9-24-13-8-10(19-4)7-12-14(13)22(11)15(18)21-12/h7-8,11H,5-6,9H2,1-3H3,(H2,18,21)(H,20,23)/t11-/m0/s1.
What are the key properties of tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate?
tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate has a molecular weight of 343.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate is sourced from PubChem (CID 171717192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).