tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate

C19H29ClN2O3 — CID 171625154

IUPACtert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCOc1ccc(Cl)cc1CN1CC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29ClN2O3/c1-5-24-17-7-6-16(20)10-15(17)13-22-9-8-14(12-22)11-21-18(23)25-19(2,3)4/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyRYHIPZJVNBVCDM-CQSZACIVSA-N
MW368.91 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 171625154) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID171625154
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Nametert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCOc1ccc(Cl)cc1CN1CC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29ClN2O3/c1-5-24-17-7-6-16(20)10-15(17)13-22-9-8-14(12-22)11-21-18(23)25-19(2,3)4/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyRYHIPZJVNBVCDM-CQSZACIVSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
CID 177027688
tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate
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tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane
CID 177027714
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate (CID 171625154) is tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate is CCOc1ccc(Cl)cc1CN1CC[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is RYHIPZJVNBVCDM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-5-24-17-7-6-16(20)10-15(17)13-22-9-8-14(12-22)11-21-18(23)25-19(2,3)4/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,21,23)/t14-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 368.91 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 171625154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).