ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate

C17H29N3O3 — CID 6545692

IUPACethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC#N)C[C@@]12CCO[C@](C)(CC)C2
InChIInChI=1S/C17H29N3O3/c1-4-16(3)13-17(6-11-23-16)14-19(8-7-18)9-10-20(17)12-15(21)22-5-2/h4-6,8-14H2,1-3H3/t16-,17+/m1/s1
InChIKeySVHIGWNOQKNKIV-SJORKVTESA-N
MW323.44 g/mol
LogP1.41
Rot. Bonds5

About ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate

ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate (PubChem CID 6545692) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate
PubChem CID6545692
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nameethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC#N)C[C@@]12CCO[C@](C)(CC)C2
InChIInChI=1S/C17H29N3O3/c1-4-16(3)13-17(6-11-23-16)14-19(8-7-18)9-10-20(17)12-15(21)22-5-2/h4-6,8-14H2,1-3H3/t16-,17+/m1/s1
InChIKeySVHIGWNOQKNKIV-SJORKVTESA-N
XLogP1.41
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
The IUPAC name of ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate (CID 6545692) is ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate is CCOC(=O)CN1CCN(CC#N)C[C@@]12CCO[C@](C)(CC)C2.
What is the InChIKey of ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
The InChIKey is SVHIGWNOQKNKIV-SJORKVTESA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-16(3)13-17(6-11-23-16)14-19(8-7-18)9-10-20(17)12-15(21)22-5-2/h4-6,8-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate has a molecular weight of 323.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6S,10R)-4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate is sourced from PubChem (CID 6545692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).