(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride

C19H31ClN2O3 — CID 120789351

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCC(COc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-13(21-18(22)17-10-9-16(11-20)24-17)12-23-15-7-5-14(6-8-15)19(2,3)4;/h5-8,13,16-17H,9-12,20H2,1-4H3,(H,21,22);1H/t13?,16-,17+;/m1./s1
InChIKeyUVVPZPDMMVOPTN-LSUXYCFLSA-N
MW370.92 g/mol
LogP2.80
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120789351) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120789351
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCC(COc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-13(21-18(22)17-10-9-16(11-20)24-17)12-23-15-7-5-14(6-8-15)19(2,3)4;/h5-8,13,16-17H,9-12,20H2,1-4H3,(H,21,22);1H/t13?,16-,17+;/m1./s1
InChIKeyUVVPZPDMMVOPTN-LSUXYCFLSA-N
XLogP2.80
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120795411
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
N-[1-(4-tert-butylphenoxy)propan-2-yl]morpholine-3-carboxamide;hydrochloride
CID 119744122
(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786305
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-dichlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120790579
(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
CID 120796670
(2S,5R)-5-(aminomethyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120784604
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-(1-cyclopentylethyl)oxolane-2-carboxamide;hydrochloride
CID 120792979

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride (CID 120789351) is (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride is CC(COc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is UVVPZPDMMVOPTN-LSUXYCFLSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-13(21-18(22)17-10-9-16(11-20)24-17)12-23-15-7-5-14(6-8-15)19(2,3)4;/h5-8,13,16-17H,9-12,20H2,1-4H3,(H,21,22);1H/t13?,16-,17+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-(4-tert-butylphenoxy)propan-2-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120789351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).