tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate

C21H42N2O4 — CID 118930201

IUPACtert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate
SMILESCCCCOCC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H42N2O4/c1-9-10-15-26-16-18(24)19(17(2)3)22(7)13-11-12-14-23(8)20(25)27-21(4,5)6/h17,19H,9-16H2,1-8H3/t19-/m0/s1
InChIKeyUWLGJSMRINHSSE-IBGZPJMESA-N
MW386.58 g/mol
LogP3.98
Rot. Bonds13

About tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate

tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate (PubChem CID 118930201) has the molecular formula C21H42N2O4 and a molecular weight of 386.58 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate
PubChem CID118930201
Molecular FormulaC21H42N2O4
Molecular Weight386.58 g/mol
Exact Mass386.31
IUPAC Nametert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate
SMILESCCCCOCC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H42N2O4/c1-9-10-15-26-16-18(24)19(17(2)3)22(7)13-11-12-14-23(8)20(25)27-21(4,5)6/h17,19H,9-16H2,1-8H3/t19-/m0/s1
InChIKeyUWLGJSMRINHSSE-IBGZPJMESA-N
XLogP3.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]propyl]-N-methylcarbamate
CID 119037331
tert-butyl N-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]propyl]-N-methylcarbamate
CID 100654760
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate
CID 158067322
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-methyl-N-[3-(pentan-2-ylamino)propyl]carbamate
CID 103781231
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
tert-butyl N-[3-[(3-methoxy-2-methylpropyl)amino]propyl]-N-methylcarbamate
CID 102672051
tert-butyl N-[3-[(1-methoxy-3-methylbutan-2-yl)amino]propyl]-N-methylcarbamate
CID 103781260
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate (CID 118930201) is tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate is CCCCOCC(=O)[C@H](C(C)C)N(C)CCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate?
The InChIKey is UWLGJSMRINHSSE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H42N2O4/c1-9-10-15-26-16-18(24)19(17(2)3)22(7)13-11-12-14-23(8)20(25)27-21(4,5)6/h17,19H,9-16H2,1-8H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate?
tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate has a molecular weight of 386.58 g/mol, XLogP of 3.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3S)-1-butoxy-4-methyl-2-oxopentan-3-yl]-methylamino]butyl]-N-methylcarbamate is sourced from PubChem (CID 118930201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).