tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene

C26H44N2O5 — CID 90855645

IUPACtert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene
SMILESCC(C)(C)OC(=O)N[C@@H]1CCNC1.COc1ccc(CCO[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C17H26O3.C9H18N2O2/c1-13-6-4-5-7-15(13)20-11-10-14-8-9-16(18-2)17(12-14)19-3;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h8-9,12-13,15H,4-7,10-11H2,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12)/t13-,15+;7-/m01/s1
InChIKeyZLYRTIOYPOCUGF-LRCRSMFFSA-N
MW464.65 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene

tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene (PubChem CID 90855645) has the molecular formula C26H44N2O5 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene.

Molecular Properties

Compound Nametert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene
PubChem CID90855645
Molecular FormulaC26H44N2O5
Molecular Weight464.65 g/mol
Exact Mass464.33
IUPAC Nametert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene
SMILESCC(C)(C)OC(=O)N[C@@H]1CCNC1.COc1ccc(CCO[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C17H26O3.C9H18N2O2/c1-13-6-4-5-7-15(13)20-11-10-14-8-9-16(18-2)17(12-14)19-3;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h8-9,12-13,15H,4-7,10-11H2,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12)/t13-,15+;7-/m01/s1
InChIKeyZLYRTIOYPOCUGF-LRCRSMFFSA-N
XLogP4.71
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene?
The IUPAC name of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene (CID 90855645) is tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene.
What is the SMILES notation for tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene?
The canonical SMILES for tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene is CC(C)(C)OC(=O)N[C@@H]1CCNC1.COc1ccc(CCO[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene?
The InChIKey is ZLYRTIOYPOCUGF-LRCRSMFFSA-N. The full InChI is InChI=1S/C17H26O3.C9H18N2O2/c1-13-6-4-5-7-15(13)20-11-10-14-8-9-16(18-2)17(12-14)19-3;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h8-9,12-13,15H,4-7,10-11H2,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12)/t13-,15+;7-/m01/s1.
What are the key properties of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene?
tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene has a molecular weight of 464.65 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene is sourced from PubChem (CID 90855645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).