tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate

C21H33NO5 — CID 163650444

IUPACtert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
SMILESCC[C@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-8-16(22-19(24)27-21(5,6)7)13-15-9-11-17(12-10-15)25-14-18(23)26-20(2,3)4/h9-12,16H,8,13-14H2,1-7H3,(H,22,24)/t16-/m1/s1
InChIKeySSLHVSSCOHAHFZ-MRXNPFEDSA-N
MW379.50 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate

tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate (PubChem CID 163650444) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
PubChem CID163650444
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
SMILESCC[C@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-8-16(22-19(24)27-21(5,6)7)13-15-9-11-17(12-10-15)25-14-18(23)26-20(2,3)4/h9-12,16H,8,13-14H2,1-7H3,(H,22,24)/t16-/m1/s1
InChIKeySSLHVSSCOHAHFZ-MRXNPFEDSA-N
XLogP4.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate with MolForge

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Related Compounds

(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
CID 155355525
ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
CID 166481792
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate (CID 163650444) is tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate is CC[C@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate?
The InChIKey is SSLHVSSCOHAHFZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H33NO5/c1-8-16(22-19(24)27-21(5,6)7)13-15-9-11-17(12-10-15)25-14-18(23)26-20(2,3)4/h9-12,16H,8,13-14H2,1-7H3,(H,22,24)/t16-/m1/s1.
What are the key properties of tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate?
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate has a molecular weight of 379.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate is sourced from PubChem (CID 163650444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).