ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H31N3O4 — CID 137360446

IUPACethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1C[C@@H]3C(C(=O)N(C)C4CC4)[C@@H]3C1)C2
InChIInChI=1S/C20H31N3O4/c1-3-27-20(25)23-14-6-13(7-15(23)11-26-10-14)22-8-16-17(9-22)18(16)19(24)21(2)12-4-5-12/h12-18H,3-11H2,1-2H3/t13?,14?,15?,16-,17+,18?
InChIKeyYCLRQVVPAGGSSP-NTJJZPMZSA-N
MW377.49 g/mol
LogP1.17
Rot. Bonds4

About ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 137360446) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID137360446
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1C[C@@H]3C(C(=O)N(C)C4CC4)[C@@H]3C1)C2
InChIInChI=1S/C20H31N3O4/c1-3-27-20(25)23-14-6-13(7-15(23)11-26-10-14)22-8-16-17(9-22)18(16)19(24)21(2)12-4-5-12/h12-18H,3-11H2,1-2H3/t13?,14?,15?,16-,17+,18?
InChIKeyYCLRQVVPAGGSSP-NTJJZPMZSA-N
XLogP1.17
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137360309
ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137360337
ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 146279032
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
ethyl 2-[(1R,5S)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137359845
ethyl (3R,5R)-3,5-dimethylmorpholine-4-carboxylate
CID 13414046
2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 126995610
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-[ethyl(methoxy)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166890393
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 137360446) is ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1C2COCC1CC(N1C[C@@H]3C(C(=O)N(C)C4CC4)[C@@H]3C1)C2.
What is the InChIKey of ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YCLRQVVPAGGSSP-NTJJZPMZSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-3-27-20(25)23-14-6-13(7-15(23)11-26-10-14)22-8-16-17(9-22)18(16)19(24)21(2)12-4-5-12/h12-18H,3-11H2,1-2H3/t13?,14?,15?,16-,17+,18?.
What are the key properties of ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 137360446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).