ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C18H30N2O3 — CID 95235550

IUPACethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3)C(C)C
InChIInChI=1S/C18H30N2O3/c1-4-23-18(22)19-16(11(2)3)17(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-16H,4-10H2,1-3H3,(H,19,22)/t12-,13+,14?,15?,16-/m0/s1
InChIKeyABNJULUUNCHXRV-WUPYBSFASA-N
MW322.45 g/mol
LogP2.79
Rot. Bonds4

About ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 95235550) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID95235550
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nameethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3)C(C)C
InChIInChI=1S/C18H30N2O3/c1-4-23-18(22)19-16(11(2)3)17(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-16H,4-10H2,1-3H3,(H,19,22)/t12-,13+,14?,15?,16-/m0/s1
InChIKeyABNJULUUNCHXRV-WUPYBSFASA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[1-(4-Azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]urea
CID 47463825
ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 71883499
tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 71936214
tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate
CID 75493679
tert-butyl N-[1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 95164364
tert-butyl N-[(2R)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-1-oxopropan-2-yl]carbamate
CID 95164372
ethyl N-[(2R)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 95164390
tert-butyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102555477
Ethyl 4-[[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 102555520
methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102556680
2-Amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methylpentan-1-one
CID 119747131
1-(4-Azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119747138

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 95235550) is ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3)C(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ABNJULUUNCHXRV-WUPYBSFASA-N. The full InChI is InChI=1S/C18H30N2O3/c1-4-23-18(22)19-16(11(2)3)17(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-16H,4-10H2,1-3H3,(H,19,22)/t12-,13+,14?,15?,16-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 95235550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).