tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate

C20H39N3O4 — CID 69286667

IUPACtert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H](COC)C1
InChIInChI=1S/C20H39N3O4/c1-8-23(14(2)3)16-9-10-17(15(11-16)13-26-7)22-18(24)12-21-19(25)27-20(4,5)6/h14-17H,8-13H2,1-7H3,(H,21,25)(H,22,24)/t15-,16+,17-/m0/s1
InChIKeyJXEJKRVGFFXGJW-BBWFWOEESA-N
MW385.55 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate (PubChem CID 69286667) has the molecular formula C20H39N3O4 and a molecular weight of 385.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate
PubChem CID69286667
Molecular FormulaC20H39N3O4
Molecular Weight385.55 g/mol
Exact Mass385.29
IUPAC Nametert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H](COC)C1
InChIInChI=1S/C20H39N3O4/c1-8-23(14(2)3)16-9-10-17(15(11-16)13-26-7)22-18(24)12-21-19(25)27-20(4,5)6/h14-17H,8-13H2,1-7H3,(H,21,25)(H,22,24)/t15-,16+,17-/m0/s1
InChIKeyJXEJKRVGFFXGJW-BBWFWOEESA-N
XLogP2.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate (CID 69286667) is tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate is CCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H](COC)C1.
What is the InChIKey of tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
The InChIKey is JXEJKRVGFFXGJW-BBWFWOEESA-N. The full InChI is InChI=1S/C20H39N3O4/c1-8-23(14(2)3)16-9-10-17(15(11-16)13-26-7)22-18(24)12-21-19(25)27-20(4,5)6/h14-17H,8-13H2,1-7H3,(H,21,25)(H,22,24)/t15-,16+,17-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate has a molecular weight of 385.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S,2R,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 69286667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).