tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate

C16H26N2O4 — CID 90261544

IUPACtert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C16H26N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyDSYZOWAJQXWYBY-CYBMUJFWSA-N
MW310.39 g/mol
LogP1.92
Rot. Bonds6

About tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 90261544) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID90261544
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C16H26N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyDSYZOWAJQXWYBY-CYBMUJFWSA-N
XLogP1.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate (CID 90261544) is tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1=CCCC=C1.
What is the InChIKey of tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is DSYZOWAJQXWYBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(cyclohexa-1,5-dien-1-ylmethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90261544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).