tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate

C19H27NO4 — CID 89455114

IUPACtert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1C[C@@H]1c1cc(O)ccc1OCC1CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-10-13-8-15(13)16-9-14(21)6-7-17(16)23-11-12-4-5-12/h6-7,9,12-13,15,21H,4-5,8,10-11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyJPMGCJBYXCRQGS-HIFRSBDPSA-N
MW333.43 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate (PubChem CID 89455114) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
PubChem CID89455114
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1C[C@@H]1c1cc(O)ccc1OCC1CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-10-13-8-15(13)16-9-14(21)6-7-17(16)23-11-12-4-5-12/h6-7,9,12-13,15,21H,4-5,8,10-11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyJPMGCJBYXCRQGS-HIFRSBDPSA-N
XLogP3.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
CID 122461943
3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 162224320
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]-2,2,2-trifluoroacetamide;tert-butyl N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;1-iodobutane
CID 158741846
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 159398550
tert-butyl N-[[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]methyl]carbamate
CID 153296016
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896
tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69412013
[(1S,2R)-2-[2-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]methanamine;hydrochloride
CID 86287636

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate (CID 89455114) is tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1c1cc(O)ccc1OCC1CC1.
What is the InChIKey of tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate?
The InChIKey is JPMGCJBYXCRQGS-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-10-13-8-15(13)16-9-14(21)6-7-17(16)23-11-12-4-5-12/h6-7,9,12-13,15,21H,4-5,8,10-11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 89455114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).