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

C19H26BrNO3 — CID 144599522

IUPACtert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC1c1cc(Br)ccc1OCC1CC1
InChIInChI=1S/C19H26BrNO3/c1-19(2,3)24-18(22)21-10-13-8-15(13)16-9-14(20)6-7-17(16)23-11-12-4-5-12/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,21,22)/t13-,15?/m1/s1
InChIKeyPRNZGJJEADSMIW-AFYYWNPRSA-N
MW396.33 g/mol
LogP4.87
Rot. Bonds6

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

tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate (PubChem CID 144599522) has the molecular formula C19H26BrNO3 and a molecular weight of 396.33 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
PubChem CID144599522
Molecular FormulaC19H26BrNO3
Molecular Weight396.33 g/mol
Exact Mass395.11
IUPAC Nametert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC1c1cc(Br)ccc1OCC1CC1
InChIInChI=1S/C19H26BrNO3/c1-19(2,3)24-18(22)21-10-13-8-15(13)16-9-14(20)6-7-17(16)23-11-12-4-5-12/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,21,22)/t13-,15?/m1/s1
InChIKeyPRNZGJJEADSMIW-AFYYWNPRSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
CID 89455114
tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
CID 122461943
tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[4-(furan-2-yl)phenyl]cyclopropyl]methyl]carbamate
CID 69400908
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69401399
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
tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
CID 118996723
tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69412013
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate (CID 144599522) is tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CC1c1cc(Br)ccc1OCC1CC1.
What is the InChIKey of tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate?
The InChIKey is PRNZGJJEADSMIW-AFYYWNPRSA-N. The full InChI is InChI=1S/C19H26BrNO3/c1-19(2,3)24-18(22)21-10-13-8-15(13)16-9-14(20)6-7-17(16)23-11-12-4-5-12/h6-7,9,12-13,15H,4-5,8,10-11H2,1-3H3,(H,21,22)/t13-,15?/m1/s1.
What are the key properties of tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate has a molecular weight of 396.33 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 144599522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).